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10-Deacetylbaccatin III

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Name

10-Deacetylbaccatin III

EINECS 418-680-6
CAS No. 32981-86-5 Density 1.41 g/cm3
PSA 159.82000 LogP 1.08180
Solubility Insoluble in water Melting Point 231-236 °C
Formula C29H36O10 Boiling Point 716.8 °C at 760 mmHg
Molecular Weight 544.60 Flash Point 233.5 °C
Transport Information Appearance white solid
Safety 45-38-36/37/39-28A Risk Codes 23/24/25
Molecular Structure Molecular Structure of 32981-86-5 (10-Deacetylbaccatin) Hazard Symbols ToxicT
Synonyms

10-DAB-III; DESACETYLBACCATINE; Docetaxel impurity E; 10-Deacetylbaccatin III; 10-DEACETYLBACCATIN; 10-Dab; 10-Deacetylbaccatin-III; 10-desacetylbaccatin III; 10-Deacetylbaccatine; 10-Deacetyl; 10-DAB (10-Deacetylbaccatin); 10DBA III; 10-deacetylbaccatin11; 查看更多英文别名 收起

 

10-Deacetylbaccatin III Synthetic route

115437-18-8

7-triethylsilyl-10-deacetylbaccatin III

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
With sodium periodate In tetrahydrofuran; water at 30 - 40℃; for 144h;88%
With hydrogenchloride In ethanol at 0℃; for 24h;67%
With sodium hypochlorite In acetone; acetonitrile at 20℃; for 2h;
27548-93-2

baccatin III

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
With hydrazine hydrate In ethanol for 2h; Ambient temperature;87%
With dihydrogen peroxide; calcium carbonate In tetrahydrofuran for 72h; Ambient temperature;57%

A

32981-86-5

10-deacetylbaccatin III

B

32981-85-4

methyl (2R,3S)-3-benzoylamino-2-hydroxy-3-phenylpropanoate

C

71629-92-0

10-deacetyl-7-epi-baccatin III

Conditions
ConditionsYield
With lithium iodide In methanol for 10h; Ambient temperature;A 58%
B 82%
C 40%
With lithium iodide In methanol for 10h; Ambient temperature;A 58%
B 82%
C 40%
32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
With hydrazine hydrate In ethanol for 2h; Ambient temperature;82%
Multi-step reaction with 2 steps
1: 81 percent / pyridine / CH2Cl2 / Ambient temperature
2: 22 percent / LiI / methanol / Ambient temperature; 2 weeks
View Scheme
500726-11-4

7-O-chloroacetylbaccatin III

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
With water; hydrazine In ethanol at 20℃; for 2h; Product distribution / selectivity;75%
32981-90-1

7-O-acetylbaccatine III

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
With water; hydrazine In ethanol at 20℃; for 2h; Product distribution / selectivity;75%
With sodium methylate at 20℃; for 2h; Product distribution / selectivity;75%
148930-54-5

(2aR,4S,4aS,6R,9S,11S,12S,12bS)-6,12b-bis(acetyloxy)-9-({(2R,3S)-3-(benzoylamino)-3-phenyl-2-[(triethylsilyl)oxy]propanoyl}oxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9, 10,11,12,12a,12bdodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate

A

32981-86-5

10-deacetylbaccatin III

B

32981-85-4

methyl (2R,3S)-3-benzoylamino-2-hydroxy-3-phenylpropanoate

C

71629-92-0

10-deacetyl-7-epi-baccatin III

Conditions
ConditionsYield
With lithium iodide In methanol Ambient temperature; 2 weeks;A 22%
B 71%
C 34%
71629-92-0

10-deacetyl-7-epi-baccatin III

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
With Bacillus mycoides AS1.182 In acetone at 27℃; for 168h;58.9%
With 1,8-diazabicyclo[5.4.0]undec-7-ene In xylene at 80℃; Product distribution; C-7-epimerization under base conditions; further taxoids;
191276-24-1

10-dehydro-10-deacetylbaccatin III (V)

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
With sodium cyanoborohydride56%
197013-82-4

7-α-glucosyloxyacetyl paclitaxel

A

32981-86-5

10-deacetylbaccatin III

B

71629-92-0

10-deacetyl-7-epi-baccatin III

C

27548-93-2

baccatin III

D

31077-81-3

7-epi-baccatine III

Conditions
ConditionsYield
With Synechocystis sp. PCC 6803; BG-11 medium at 25℃; for 168h; Further byproducts.;A 16%
B 10%
C 33%
D 27%
197013-82-4

7-α-glucosyloxyacetyl paclitaxel

A

32981-86-5

10-deacetylbaccatin III

C

27548-93-2

baccatin III

Conditions
ConditionsYield
With Nicotiana tabacum at 25℃;A 10%
B 25%
C 11%
78432-77-6

10-deacetylpaclitaxel

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
In dichloromethane24%
197013-82-4

7-α-glucosyloxyacetyl paclitaxel

A

32981-86-5

10-deacetylbaccatin III

B

78432-77-6

10-deacetylpaclitaxel

D

105454-04-4

7-epipaclitaxel

Conditions
ConditionsYield
With Marchantia polymorpha; BG-11 medium at 25℃; Further byproducts.;A 8%
B 10%
C 17%
D 8%
67-56-1

methanol

71610-00-9

Cephalomannine

A

31077-81-3

7-epi-baccatin III

B

32981-86-5

10-deacetylbaccatin III

71610-01-0

(2R,3S)-2-Hydroxy-3-((E)-2-methyl-but-2-enoylamino)-3-phenyl-propionic acid methyl ester

D

27548-93-2

baccatin III

Conditions
ConditionsYield
With sodium hydrogencarbonate In methanol; water for 5h; Ambient temperature; other base; Further byproducts given;A 4.5 mg
B 4.6 mg
C 6.6 mg
D 4.9 mg
71610-00-9

Cephalomannine

A

31077-81-3

7-epi-baccatin III

B

32981-86-5

10-deacetylbaccatin III

71610-01-0

(2R,3S)-2-Hydroxy-3-((E)-2-methyl-but-2-enoylamino)-3-phenyl-propionic acid methyl ester

D

27548-93-2

baccatin III

Conditions
ConditionsYield
With sodium hydrogencarbonate In methanol; water for 5h; Ambient temperature; Further byproducts given;A 4.5 mg
B 4.6 mg
C 6.6 mg
D 4.9 mg
71610-00-9

Cephalomannine

A

31077-81-3

7-epi-baccatin III

B

32981-86-5

10-deacetylbaccatin III

C

76480-33-6, 539851-34-8

(1Z,3E,9Z)-1-Chlorohexadeca-5,7-diyne-1,3,9-trien-14-ol

D

27548-93-2

baccatin III

Conditions
ConditionsYield
With sodium hydrogencarbonate In methanol; water for 5h; Ambient temperature; Further byproducts given;A 4.5 mg
B 4.6 mg
C 6.6 mg
D 4.9 mg
71610-00-9

Cephalomannine

A

32981-86-5

10-deacetylbaccatin III

71610-01-0

(2R,3S)-2-Hydroxy-3-((E)-2-methyl-but-2-enoylamino)-3-phenyl-propionic acid methyl ester

C

76429-85-1

10-Deacetylcephalomannine

D

27548-93-2

baccatin III

Conditions
ConditionsYield
With sodium hydrogencarbonate In methanol; water for 5h; Ambient temperature; Further byproducts given;A 4.6 mg
B 6.6 mg
C 1.6 mg
D 4.9 mg
71610-00-9

Cephalomannine

A

32981-86-5

10-deacetylbaccatin III

71610-01-0

(2R,3S)-2-Hydroxy-3-((E)-2-methyl-but-2-enoylamino)-3-phenyl-propionic acid methyl ester

C

71629-92-0

10-deacetyl-7-epi-baccatin III

D

27548-93-2

baccatin III

Conditions
ConditionsYield
With sodium hydrogencarbonate In methanol; water for 5h; Ambient temperature; Further byproducts given;A 4.6 mg
B 6.6 mg
C 3.3 mg
D 4.9 mg
591-51-5

phenyllithium

187961-12-2

C28H33Cl3O13

A

32981-86-5

10-deacetylbaccatin III

B

27548-93-2

baccatin III

Conditions
ConditionsYield
In tetrahydrofuran at -78℃; Phenylation;
27548-93-2

baccatin III

A

32981-86-5

10-deacetylbaccatin III

B

71629-92-0

10-deacetyl-7-epi-baccatin III

Conditions
ConditionsYield
With zinc(II) chloride In methanol at 20℃;A 15 mg
B 46 mg
187960-83-4

C29H48O7Si

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
Multi-step reaction with 16 steps
1: 91 percent / tetrahydrofuran / -78 °C
2: 94 percent / HCl; H2O; NaI / dioxane
3: 92 percent / pyridine / CH2Cl2 / -30 °C
4: Dess-Martin periodinane / CH2Cl2
5: Et3N
6: 89 percent / ZnCl2 / tetrahydrofuran / -78 °C
7: N,N-diisopropylethylamine / 55 °C
8: NH4F / methanol / 20 °C
9: tetrahydrofuran / -78 °C
10: imidazole / CHCl3
11: 92 percent / pyridine / CH2Cl2
12: 76 percent / KCN / ethanol / 0 °C
13: 95 percent / (i-Pr)2NEt / toluene / 110 °C
14: 89 percent / DMAP
15: 96 percent / TASF / tetrahydrofuran / 0 °C
16: tetrahydrofuran / -78 °C
View Scheme
187960-85-6

((1S,5S,6R,7S,8S,9S,12S)-8,9-Dihydroxy-7,11,14,14-tetramethyl-3-oxo-12-triisopropylsilanyloxy-2,4-dioxa-tricyclo[8.3.1.01,5]tetradec-10-en-6-yl)-acetaldehyde

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
Multi-step reaction with 14 steps
1: 92 percent / pyridine / CH2Cl2 / -30 °C
2: Dess-Martin periodinane / CH2Cl2
3: Et3N
4: 89 percent / ZnCl2 / tetrahydrofuran / -78 °C
5: N,N-diisopropylethylamine / 55 °C
6: NH4F / methanol / 20 °C
7: tetrahydrofuran / -78 °C
8: imidazole / CHCl3
9: 92 percent / pyridine / CH2Cl2
10: 76 percent / KCN / ethanol / 0 °C
11: 95 percent / (i-Pr)2NEt / toluene / 110 °C
12: 89 percent / DMAP
13: 96 percent / TASF / tetrahydrofuran / 0 °C
14: tetrahydrofuran / -78 °C
View Scheme

C31H52O7Si

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
Multi-step reaction with 15 steps
1: 94 percent / HCl; H2O; NaI / dioxane
2: 92 percent / pyridine / CH2Cl2 / -30 °C
3: Dess-Martin periodinane / CH2Cl2
4: Et3N
5: 89 percent / ZnCl2 / tetrahydrofuran / -78 °C
6: N,N-diisopropylethylamine / 55 °C
7: NH4F / methanol / 20 °C
8: tetrahydrofuran / -78 °C
9: imidazole / CHCl3
10: 92 percent / pyridine / CH2Cl2
11: 76 percent / KCN / ethanol / 0 °C
12: 95 percent / (i-Pr)2NEt / toluene / 110 °C
13: 89 percent / DMAP
14: 96 percent / TASF / tetrahydrofuran / 0 °C
15: tetrahydrofuran / -78 °C
View Scheme

((1S,5S,6R,7S,8S,12S)-7,11,14,14-Tetramethyl-3,9-dioxo-8-triethylsilanyloxy-12-triisopropylsilanyloxy-2,4-dioxa-tricyclo[8.3.1.01,5]tetradec-10-en-6-yl)-acetaldehyde

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
Multi-step reaction with 12 steps
1: Et3N
2: 89 percent / ZnCl2 / tetrahydrofuran / -78 °C
3: N,N-diisopropylethylamine / 55 °C
4: NH4F / methanol / 20 °C
5: tetrahydrofuran / -78 °C
6: imidazole / CHCl3
7: 92 percent / pyridine / CH2Cl2
8: 76 percent / KCN / ethanol / 0 °C
9: 95 percent / (i-Pr)2NEt / toluene / 110 °C
10: 89 percent / DMAP
11: 96 percent / TASF / tetrahydrofuran / 0 °C
12: tetrahydrofuran / -78 °C
View Scheme
187961-05-3

((1S,5S,6R,7S,8S,9S,12S)-9-Hydroxy-7,11,14,14-tetramethyl-3-oxo-8-triethylsilanyloxy-12-triisopropylsilanyloxy-2,4-dioxa-tricyclo[8.3.1.01,5]tetradec-10-en-6-yl)-acetaldehyde

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
Multi-step reaction with 13 steps
1: Dess-Martin periodinane / CH2Cl2
2: Et3N
3: 89 percent / ZnCl2 / tetrahydrofuran / -78 °C
4: N,N-diisopropylethylamine / 55 °C
5: NH4F / methanol / 20 °C
6: tetrahydrofuran / -78 °C
7: imidazole / CHCl3
8: 92 percent / pyridine / CH2Cl2
9: 76 percent / KCN / ethanol / 0 °C
10: 95 percent / (i-Pr)2NEt / toluene / 110 °C
11: 89 percent / DMAP
12: 96 percent / TASF / tetrahydrofuran / 0 °C
13: tetrahydrofuran / -78 °C
View Scheme
187960-87-8

2-((1S,5S,6S,7S,8S,12S)-7,11,14,14-Tetramethyl-3,9-dioxo-8-triethylsilanyloxy-12-triisopropylsilanyloxy-2,4-dioxa-tricyclo[8.3.1.01,5]tetradec-10-en-6-yl)-propenal

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
Multi-step reaction with 11 steps
1: 89 percent / ZnCl2 / tetrahydrofuran / -78 °C
2: N,N-diisopropylethylamine / 55 °C
3: NH4F / methanol / 20 °C
4: tetrahydrofuran / -78 °C
5: imidazole / CHCl3
6: 92 percent / pyridine / CH2Cl2
7: 76 percent / KCN / ethanol / 0 °C
8: 95 percent / (i-Pr)2NEt / toluene / 110 °C
9: 89 percent / DMAP
10: 96 percent / TASF / tetrahydrofuran / 0 °C
11: tetrahydrofuran / -78 °C
View Scheme
187961-09-7

(1S,5S,6S,7S,8S,12S)-6-((R)-2-Benzyloxymethoxy-1-methylene-pent-4-enyl)-8-hydroxy-7,11,14,14-tetramethyl-12-triisopropylsilanyloxy-2,4-dioxa-tricyclo[8.3.1.01,5]tetradec-10-ene-3,9-dione

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1: tetrahydrofuran / -78 °C
2: imidazole / CHCl3
3: 92 percent / pyridine / CH2Cl2
4: 76 percent / KCN / ethanol / 0 °C
5: 95 percent / (i-Pr)2NEt / toluene / 110 °C
6: 89 percent / DMAP
7: 96 percent / TASF / tetrahydrofuran / 0 °C
8: tetrahydrofuran / -78 °C
View Scheme
187961-07-5

(1S,5S,6S,7S,8S,12S)-6-((R)-2-Hydroxy-1-methylene-pent-4-enyl)-7,11,14,14-tetramethyl-8-triethylsilanyloxy-12-triisopropylsilanyloxy-2,4-dioxa-tricyclo[8.3.1.01,5]tetradec-10-ene-3,9-dione

32981-86-5

10-deacetylbaccatin III

Conditions
ConditionsYield
Multi-step reaction with 10 steps
1: N,N-diisopropylethylamine / 55 °C
2: NH4F / methanol / 20 °C
3: tetrahydrofuran / -78 °C
4: imidazole / CHCl3
5: 92 percent / pyridine / CH2Cl2
6: 76 percent / KCN / ethanol / 0 °C
7: 95 percent / (i-Pr)2NEt / toluene / 110 °C
8: 89 percent / DMAP
9: 96 percent / TASF / tetrahydrofuran / 0 °C
10: tetrahydrofuran / -78 °C
View Scheme
32981-86-5

10-deacetylbaccatin III

994-30-9

triethylsilyl chloride

115437-18-8

7-triethylsilyl-10-deacetylbaccatin III

Conditions
ConditionsYield
With 1H-imidazole In N,N-dimethyl-formamide100%
With pyridine Ambient temperature;98%
In pyridine at 25℃; for 24h;97.7%
32981-86-5

10-deacetylbaccatin III

158660-66-3

10-deacetyl-2-(hexahydro)baccatin III

Conditions
ConditionsYield
With hydrogen; Rh on carbon In methanol at 35℃; under 25857.4 Torr; for 24h;100%
32981-86-5

10-deacetylbaccatin III

506-96-7

Acetyl bromide

76-02-8

Trichloroacetyl chloride

204124-97-0

7-trichloroacetylbaccatin III

Conditions
ConditionsYield
Stage #1: 10-deacetylbaccatin III; trifluoroacetyl chloride With pyridine In chloroform at 35℃; for 4h;
Stage #2: Acetyl bromide In chloroform at 20℃; for 5h;
100%
Stage #1: 10-deacetylbaccatin III; trifluoroacetyl chloride With pyridine In chloroform at 35℃; for 4h;
Stage #2: Acetyl bromide In chloroform at 20℃; for 5h;
100%
32981-86-5

10-deacetylbaccatin III

17341-93-4

2,2,2-Trichloroethyl chloroformate

95603-44-4

7,10-di-(2,2,2-trichloroethyloxycarbonyl)-10-deacetylbaccatin III

Conditions
ConditionsYield
With pyridine In dichloromethane at 50℃; under 7500.75 Torr; for 0.0277778h; Concentration; Temperature; Pressure;98.4%
With pyridine In dichloromethane at 2℃; for 2h; Temperature;98.9%
With pyridine at 0 - 20℃;91%
32981-86-5

10-deacetylbaccatin III

108-24-7

acetic anhydride

27548-93-2

baccatin III

Conditions
ConditionsYield
lanthanum(lll) triflate In tetrahydrofuran for 2h;97%
With cerium(III) chloride heptahydrate In tetrahydrofuran at 20℃; for 3h; Inert atmosphere; Cooling with ice;96%
With cerium(III) chloride heptahydrate In tetrahydrofuran at 20℃; for 2h;94.4%
32981-86-5

10-deacetylbaccatin III

108-24-7

acetic anhydride

92950-44-2

7,13-diacetyl baccatin III

Conditions
ConditionsYield
With dmap In pyridine at 23℃; for 20h; Inert atmosphere;96%
In pyridine at 80℃; for 24h;30 mg
32981-86-5

10-deacetylbaccatin III

994-30-9

triethylsilyl chloride

194720-19-9

7,10,13-tris(triethylsilyl)-10-deacetylbaccatin III

Conditions
ConditionsYield
With 1H-imidazole In N,N-dimethyl-formamide at 20℃; for 40h; silylation;96%
With 1H-imidazole In N,N-dimethyl-formamide at 20℃; for 47h; silylation;96%
With 1H-imidazole In N,N-dimethyl-formamide at 20℃;96%
32981-86-5

10-deacetylbaccatin III

97-72-3

2-Methylpropionic anhydride

207680-02-2

10-isobutyloyl 10-deacetylbaccatin III

Conditions
ConditionsYield
lanthanum(lll) triflate In tetrahydrofuran96%
With 2,4,6-trimethyl-pyridine; (2S,5S)-2,5-bis[[(2S)-3-(1H-indol-3-yl)-1-(octyloxy)-1-oxopropan-2-ylamino]carbonyl]-1-(pyridin-4-yl)pyrrolidine In tetrahydrofuran; chloroform at -40℃; for 48h;89%
With cerium(III) chloride In tetrahydrofuran at 20℃; for 4h;
32981-86-5

10-deacetylbaccatin III

501-53-1

benzyl chloroformate

194864-02-3

C-7,C-10-dibenzyloxycarbonyl-10-deacetyl baccatin III

Conditions
ConditionsYield
With dmap In tetrahydrofuran at 40 - 50℃;96%
With dmap In tetrahydrofuran at 40 - 60℃; for 1.5h;81%
With n-hexyllithium In tetrahydrofuran at -44 - 40℃;
32981-86-5

10-deacetylbaccatin III

191276-24-1

10-dehydro-10-deacetylbaccatin III (V)

Conditions
ConditionsYield
With copper diacetate In methanol95%
32981-86-5

10-deacetylbaccatin III

68-12-2, 33513-42-7

N,N-dimethyl-formamide

184586-78-5

(1S,2S,3R,4S,5R,7S,8S,10R,13S)-4-acetoxy-2-benzoyloxy-5,20-epoxy-10-formyloxy-9-oxo-1,7,13-trihydroxytax-11-ene

Conditions
ConditionsYield
With dmap; trifluoromethylsulfonic anhydride at 0℃;95%
With dmap; trifluoromethylsulfonic anhydride for 0.166667h;95%
With pyridine; trifluoromethylsulfonic anhydride; water 1.) -20 deg C, 10 min; 2.) 0 deg C, 3 h; Yield given. Multistep reaction;
32981-86-5

10-deacetylbaccatin III

79-04-9

chloroacetyl chloride

500726-10-3

7,10-di-O-chloroacetyl-10-deacetylbaccatin III

Conditions
ConditionsYield
With pyridine; dmap In dichloromethane at 25 - 30℃; for 0.5h;95%
Stage #1: 10-deacetylbaccatin III With pyridine; dmap In dichloromethane for 0.166667h;
Stage #2: chloroacetyl chloride In dichloromethane at 25 - 30℃; for 0.333333h;
95%
With pyridine; dmap In dichloromethane at -5 - 5℃; for 2h; Inert atmosphere;
Stage #1: 10-deacetylbaccatin III With pyridine; dmap In dichloromethane for 0.166667h;
Stage #2: chloroacetyl chloride In dichloromethane at 5 - 10℃; for 2h;
32981-86-5

10-deacetylbaccatin III

24424-99-5

di-tert-butyl dicarbonate

1353716-43-4

7,10,13-tri-Boc-10-deacetylbaccatin

Conditions
ConditionsYield
With dmap In tetrahydrofuran; dichloromethane at 20℃; for 12h; Inert atmosphere;95%
32981-86-5

10-deacetylbaccatin III

207680-13-5

N,O-bis(triethylsilyl) trifluoroacetamide

10-deacetyl-10-triethylsiloxybaccatin III

Conditions
ConditionsYield
With lithium hexamethyldisilazane In tetrahydrofuran; hexane at 0℃; for 0.0833333h; Inert atmosphere;95%

N,O-bis-trimethylsilyl-trifluoromethyl-acetamide

32981-86-5

10-deacetylbaccatin III

207680-14-6

10-trimethylsilyl-10-deacetyl baccatin III

Conditions
ConditionsYield
Stage #1: N,O-bis-trimethylsilyl-trifluoromethyl-acetamide; 10-deacetylbaccatin III In tetrahydrofuran at 25℃;
Stage #2: With lithium hexamethyldisilazane In tetrahydrofuran for 0.416667h;
93%
32981-86-5

10-deacetylbaccatin III

99-33-2

3,5-dinitrobenoyl chloride

A

1033517-17-7

7,10-(di-3',5'-dinitrobenzoyl)-10-deacetylbaccatin III

B

1033517-21-3

10-(3',5'-dinitrobenzoyl)-10-deacetylbaccatin III

C

1033517-19-9

7-(3',5'-dinitrobenzoyl)-10-deacetylbaccatin III

D

1033517-23-5

7,10,13-(tri-3',5'-dinitrobenzoyl)-10-deacetylbaccatin III

Conditions
ConditionsYield
With pyridine In chloroform at 38 - 42℃;A 93%
B n/a
C n/a
D 0.9%
32981-86-5

10-deacetylbaccatin III

(2aR,4S,4aS,8R,11S,12S,12aR,12bS,Z)-12b-acetoxy-4,11-dihydroxy-4a,8,13,13-tetramethyl-5,9-dioxo-2a,3,4,4a,5,8,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate

Conditions
ConditionsYield
With diethylamino-sulfur trifluoride In tetrahydrofuran at -78℃; for 3h; Molecular sieve; Inert atmosphere;93%
32981-86-5

10-deacetylbaccatin III

21947-71-7

cinnamic anhydride

10-O-cinnamoyl-10-deacetylbaccatin III

Conditions
ConditionsYield
With 2,4,6-trimethyl-pyridine; (2S,5S)-2,5-bis[[(2S)-3-(1H-indol-3-yl)-1-(octyloxy)-1-oxopropan-2-ylamino]carbonyl]-1-(pyridin-4-yl)pyrrolidine In tetrahydrofuran; chloroform at -20℃; for 72h;93%
32981-86-5

10-deacetylbaccatin III

92950-42-0

13-dehydro-10-deacetylbaccatin III

Conditions
ConditionsYield
With ozone In methanol; dichloromethane at -78℃; for 0.583333h;92%
With pyridinium chlorochromate In dichloromethane for 0.75h; Ambient temperature;79%
With periodic acid In 1,4-dioxane for 72h; Ambient temperature;75%
With 3-chloro-benzenecarboperoxoic acid In ethyl acetate for 24h; Ambient temperature;
32981-86-5

10-deacetylbaccatin III

108-24-7

acetic anhydride

32981-90-1

7-O-acetylbaccatine III

Conditions
ConditionsYield
With N,N,N',N'-tetramethyl-1,8-diaminonaphthalene In tetrahydrofuran at 10℃; for 1h; Reagent/catalyst; Solvent; Temperature; Concentration; Inert atmosphere;91.8%
32981-86-5

10-deacetylbaccatin III

92950-45-3

10-dehydro 10-deacetyl 7-epibaccatin V

Conditions
ConditionsYield
With triethylamine; copper dichloride In ethanol; ethyl acetate at -13 - -1.3℃; for 1h;91.3%
Stage #1: 10-deacetylbaccatin III With triethylamine; copper dichloride In ethanol; ethyl acetate at -17.6 - -1.3℃; for 1h;
Stage #2: With trifluoroacetic acid In ethanol; ethyl acetate for 0.25h; Product distribution / selectivity;
Stage #1: 10-deacetylbaccatin III With triethylamine; copper dichloride In ethanol; ethyl acetate at -13 - -1.3℃; Inert atmosphere;
Stage #2: With trifluoroacetic acid In ethanol; ethyl acetate for 0.25h;
With triethylamine; copper dichloride In ethanol; ethyl acetate at -13℃; for 1h; Inert atmosphere;
Stage #1: 10-deacetylbaccatin III With triethylamine; copper dichloride In ethanol; ethyl acetate at -13 - -1.3℃; for 1h;
Stage #2: With trifluoroacetic acid In ethanol; ethyl acetate for 0.25h;
32981-86-5

10-deacetylbaccatin III

18162-48-6

tert-butyldimethylsilyl chloride

115437-18-8

7-triethylsilyl-10-deacetylbaccatin III

Conditions
ConditionsYield
With pyridine at 25℃; for 17h;91%
32981-86-5

10-deacetylbaccatin III

93-97-0

benzoic acid anhydride

207680-03-3

10-O-benzoyl-10-deacetylbaccatin III

Conditions
ConditionsYield
lanthanum(lll) triflate In tetrahydrofuran91%
With 2,4,6-trimethyl-pyridine; (2S,5S)-2,5-bis[[(2S)-3-(1H-indol-3-yl)-1-(octyloxy)-1-oxopropan-2-ylamino]carbonyl]-1-(pyridin-4-yl)pyrrolidine In tetrahydrofuran; chloroform at -20℃; for 168h;84%
With cerium(III) chloride In tetrahydrofuran at 20℃; for 4h;
32981-86-5

10-deacetylbaccatin III

13154-24-0

triisopropylsilyl chloride

C38H56O10Si

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 23h;90.8%
32981-86-5

10-deacetylbaccatin III

98-59-9

p-toluenesulfonyl chloride

C43H48O14S2

Conditions
ConditionsYield
With pyridine In dichloromethane at 0℃; for 4h;90%
32981-86-5

10-deacetylbaccatin III

17341-93-4

2,2,2-Trichloroethyl chloroformate

C31H37Cl3O10

Conditions
ConditionsYield
With pyridine In dichloromethane at 35℃; for 27h;89.7%
32981-86-5

10-deacetylbaccatin III

616-38-6

carbonic acid dimethyl ester

183133-94-0

4α-acetoxy-2α-benzoyloxy-5β,20-epoxy-1β,13α-dihydroxy-7β,10β-dimethoxy-9-oxo-11-taxene

Conditions
ConditionsYield
With dmap; caesium bromide; sodium hydride In tetrahydrofuran; N,N-dimethyl-formamide at -30℃; for 3h; Temperature; Reagent/catalyst;89.6%
32981-86-5

10-deacetylbaccatin III

994-30-9

triethylsilyl chloride

149107-84-6

7,10-bis(triethylsilyl)-10-deacetylbaccatin III

Conditions
ConditionsYield
Stage #1: 10-deacetylbaccatin III; triethylsilyl chloride With dmap; triethylamine In tetrahydrofuran at 25℃; Inert atmosphere;
Stage #2: With lithium bromide In tetrahydrofuran at 20 - 70℃; Inert atmosphere;
89%
Stage #1: 10-deacetylbaccatin III; triethylsilyl chloride With dmap; triethylamine In tetrahydrofuran at 20℃; for 5.5h; Inert atmosphere;
Stage #2: With lithium bromide In tetrahydrofuran at 65 - 70℃; for 7h;
84%
Stage #1: 10-deacetylbaccatin III; triethylsilyl chloride With dmap; triethylamine In tetrahydrofuran at 20℃; for 5.5h; Inert atmosphere;
Stage #2: With lithium bromide In tetrahydrofuran at 65 - 70℃; for 7h;
84%

10-Deacetylbaccatin III Specification

10-Deacetylbaccatin III is a natural organic compound isolated from the bark of the Pacific yew tree (Taxus brevifolia) and related species. With the CAS Number 32981-86-5, it is also called DESACETYLBACCATINE; BACCATIN III, 10-DEACETYL-; 10-O-DEACETYLBACCATIN III; 10-DAB-III; 10-DEACETYLBACCATIN; 10-deacetylbaccatiniii(extaxusbaccata). 10-Deacetylbaccatin III is used as a chemical intermediate in the preparation of the anti-cancer drug paclitaxel.

Physical properties about 10-Deacetylbaccatin III are: (1)ACD/LogP: 0.156; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.16; (4)ACD/LogD (pH 7.4): 0.16; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 28.98; (8)ACD/KOC (pH 7.4): 28.98; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 136.153 cm3; (14)Molar Volume: 385.577 cm3; (15)Polarizability: 53.975 10-24cm3; (16)Surface Tension: 67.4349975585938 dyne/cm; (17)Density: 1.412 g/cm3; (18)Flash Point: 233.452 °C; (19)Enthalpy of Vaporization: 109.981 kJ/mol; (20)Boiling Point: 716.838 °C at 760 mmHg

When you are using 10-Deacetylbaccatin III, please be cautious about it as the following:
1. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
2. In case of insufficient ventilation, wear suitable respiratory equipment;
3. Wear suitable protective clothing, gloves and eye/face protection;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1;
(2)InChIKey=YWLXLRUDGLRYDR-ZHPRIASZSA-N;
(3)SmilesO1[C@H]2[C@@](C1)([C@@H]1[C@@]([C@H](C2)O)(C([C@@H](C2=C([C@H](C[C@@]([C@H]1OC(c1ccccc1)=O)(C2(C)C)O)O)C)O)=O)C)OC(=O)C

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