CAS No.37248-47-8,Validamycin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	37248-47-8
Name:	Validamycin
Article Data:	6

Formula:	C₂₀H₃₅NO₁₃
Molecular Weight:	497.497
Synonyms:	(1S-(1a,4a,5B,6a))-1,5,6-Trideoxy-3-O-B-D-glucopyranosyl-5-;HSDB 6745;Validacin;Validamycin A;Valimon;
EINECS:	609-372-4
Density:	1.69 g/cm³
Melting Point:	130-135 °C
Boiling Point:	813.7 °C at 760 mmHg
Flash Point:	445.9 °C
Solubility:	soluble in water, methanol, dioxane, dimethylformamide
Appearance:	white powder
PSA:	253.02000
LogP:	-6.36180

Synthetic route

: 86733-63-3
7,2'',3'',4'',6''-penta-O-acetyl-2,3,4',5',6',7'-hexa-O-benzylvalidamycin A

: 37248-47-8
validamycin A

Conditions

Conditions	Yield
With ammonia; sodium In tetrahydrofuran at -78℃; for 6h;
With ammonium chloride; sodium 1) liq NH3, THF, -70 deg C, 4 h 20 min, 2) room temp., 4.5 h; Multistep reaction;

: 86733-64-4, 121468-80-2
validamycin A undeca-O-acetate

: 37248-47-8
validamycin A

Conditions

Conditions	Yield
With sodium methylate In methanol for 5h; Ambient temperature;

: 73482-11-8
validamycin A undecabenzyl ether

: 37248-47-8
validamycin A

Conditions

Conditions	Yield
With ammonium chloride; sodium 1) liq NH3, THF, -70 deg C, 4 h 20 min, 2) room temp., 4.5 h; Multistep reaction;

: 2280-44-6
D-Glucose

culture medium: culture medium

A: 32780-32-8
validamine

B: 38231-86-6
valienamine

C: 39318-73-5, 81691-72-7, 81739-22-2
validoxylamine A

D: 37248-47-8
validamycin A

Conditions

Conditions	Yield
With Streptomyces hygroscopicus var. limoneus In water at 28℃; for 168h; Further byproducts.;

...Expand

: 2280-44-6
D-Glucose

culture medium: culture medium

A: 32780-32-8
validamine

B: 38231-86-6
valienamine

C: 37248-47-8
validamycin A

D: validamycin B

Conditions

Conditions	Yield
With Streptomyces hygroscopicus var. limoneus In water at 28℃; for 168h; Further byproducts.;

...Expand

: 86733-61-1
2,3,4',5',6',7'-hexa-O-benzylvalidoxylamine A

: 37248-47-8
validamycin A

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 55.7 percent / imidazole / CHCl3 / 40 h / Heating 2: 74.2 percent / silver trifluoromethanesulphonate, 1,1,3,3-tetramethylurea / CH2Cl2 / 4.5 h / Ambient temperature 3: 1) sodium, 2) ammonium chloride / 1) liq NH3, THF, -70 deg C, 4 h 20 min, 2) room temp., 4.5 h View Scheme
Multi-step reaction with 3 steps 1: 61 percent / imidazole / CHCl3 / 48 h / Heating 2: 84 percent / silver trifluoromethanesulphonate, 1,1,3,3-tetramethylurea / CH2Cl2 / 10 h / Ambient temperature 3: liquid ammonia, sodium / tetrahydrofuran / 6 h / -78 °C View Scheme

: 86733-62-2
7-O-acetyl-2,3,4',5',6',7'-hexa-O-benzylvalidoxylamine A

: 37248-47-8
validamycin A

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 74.2 percent / silver trifluoromethanesulphonate, 1,1,3,3-tetramethylurea / CH2Cl2 / 4.5 h / Ambient temperature 2: 1) sodium, 2) ammonium chloride / 1) liq NH3, THF, -70 deg C, 4 h 20 min, 2) room temp., 4.5 h View Scheme
Multi-step reaction with 2 steps 1: 84 percent / silver trifluoromethanesulphonate, 1,1,3,3-tetramethylurea / CH2Cl2 / 10 h / Ambient temperature 2: liquid ammonia, sodium / tetrahydrofuran / 6 h / -78 °C View Scheme

: 86756-42-5, 102131-10-2
2,3,4',5',6',7'-hexa-O-benzyl-4,7-O-benzylidenevalidoxylamine A

: 37248-47-8
validamycin A

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 59 percent / aq acetic acid (80percent) / 20 h / 60 °C 2: 55.7 percent / imidazole / CHCl3 / 40 h / Heating 3: 74.2 percent / silver trifluoromethanesulphonate, 1,1,3,3-tetramethylurea / CH2Cl2 / 4.5 h / Ambient temperature 4: 1) sodium, 2) ammonium chloride / 1) liq NH3, THF, -70 deg C, 4 h 20 min, 2) room temp., 4.5 h View Scheme
Multi-step reaction with 4 steps 1: 86 percent / aq. 80percent acetic acid / 9 h / 50 °C 2: 61 percent / imidazole / CHCl3 / 48 h / Heating 3: 84 percent / silver trifluoromethanesulphonate, 1,1,3,3-tetramethylurea / CH2Cl2 / 10 h / Ambient temperature 4: liquid ammonia, sodium / tetrahydrofuran / 6 h / -78 °C View Scheme

: 86733-60-0, 102131-09-9
4,7-O-benzylidenevalidoxylamine A hexa-O-acetate

: 37248-47-8
validamycin A

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 1)methanolic sodium methoxyde (1M), 2) sodium hydride / 1) methanol, room temp., 50 min, 2) DMF, room temp., 23 h 2: 59 percent / aq acetic acid (80percent) / 20 h / 60 °C 3: 55.7 percent / imidazole / CHCl3 / 40 h / Heating 4: 74.2 percent / silver trifluoromethanesulphonate, 1,1,3,3-tetramethylurea / CH2Cl2 / 4.5 h / Ambient temperature 5: 1) sodium, 2) ammonium chloride / 1) liq NH3, THF, -70 deg C, 4 h 20 min, 2) room temp., 4.5 h View Scheme

Yield

Multi-step reaction with 5 steps
1: 1)methanolic sodium methoxyde (1M), 2) sodium hydride / 1) methanol, room temp., 50 min, 2) DMF, room temp., 23 h
2: 59 percent / aq acetic acid (80percent) / 20 h / 60 °C
3: 55.7 percent / imidazole / CHCl3 / 40 h / Heating
4: 74.2 percent / silver trifluoromethanesulphonate, 1,1,3,3-tetramethylurea / CH2Cl2 / 4.5 h / Ambient temperature
5: 1) sodium, 2) ammonium chloride / 1) liq NH3, THF, -70 deg C, 4 h 20 min, 2) room temp., 4.5 h
View Scheme

: 114779-32-7
1D-(1,3,6/2)-6-amino-4-benzyloxymethyl-1,2,3-tri-O-benzyltrihydroxycyclohex-4-ene

: 37248-47-8
validamycin A

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1: 75 percent / propan-2-ol / 110 h / 120 °C 2: 89 percent / sodium hydride, di-imidazolyl sulphone / dimethylformamide / 1.5 h / 50 °C 3: 91 percent / propan-2-ol / 4 h / 80 °C 4: 75 percent / H2 / Ranei nickel T-4 / dioxane; ethanol / 6 h / 60 °C 5: 86 percent / aq. 80percent acetic acid / 9 h / 50 °C 6: 61 percent / imidazole / CHCl3 / 48 h / Heating 7: 84 percent / silver trifluoromethanesulphonate, 1,1,3,3-tetramethylurea / CH2Cl2 / 10 h / Ambient temperature 8: liquid ammonia, sodium / tetrahydrofuran / 6 h / -78 °C View Scheme

Yield

Multi-step reaction with 8 steps
1: 75 percent / propan-2-ol / 110 h / 120 °C
2: 89 percent / sodium hydride, di-imidazolyl sulphone / dimethylformamide / 1.5 h / 50 °C
3: 91 percent / propan-2-ol / 4 h / 80 °C
4: 75 percent / H2 / Ranei nickel T-4 / dioxane; ethanol / 6 h / 60 °C
5: 86 percent / aq. 80percent acetic acid / 9 h / 50 °C
6: 61 percent / imidazole / CHCl3 / 48 h / Heating
7: 84 percent / silver trifluoromethanesulphonate, 1,1,3,3-tetramethylurea / CH2Cl2 / 10 h / Ambient temperature
8: liquid ammonia, sodium / tetrahydrofuran / 6 h / -78 °C
View Scheme

Total:108 Page 1 of 3 1 2 3 Next>>

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Specification

The Validamycin with CAS registry number of 37248-47-8 is also known as D-Chiro-Inositol,1,5,6-trideoxy-4-O-b-D-glucopyranosyl-5-(hydroxymethyl)-1-[[4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-,[1S-(1a,4a,5b,6a)]-. The IUPAC name is (2R,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-Dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol. It belongs to product categories of Fungicide. In addition, the formula is C₂₀H₃₅NO₁₃ and the molecular weight is 497.49. This chemcial is a white powder and should be stored at the temperature of 0-6 °C. It is extracted and made from variant and ferment of water streptomycin.

Physical properties about Validamycin are: (1)# of Rule of 5 Violations: 2; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 14; (7)#H bond donors: 12; (8)#Freely Rotating Bonds: 18; (9)Index of Refraction: 1.689; (10)Molar Refractivity: 111.91 cm³; (11)Molar Volume: 292.9 cm³; (12)Surface Tension: 112.4 dyne/cm; (13)Density: 1.69 g/cm³; (14)Flash Point: 445.9 °C; (15)Enthalpy of Vaporization: 134.65 kJ/mol; (16)Boiling Point: 813.7 °C at 760 mmHg; (17)Vapour Pressure: 1.17E-30 mmHg at 25 °C.

Uses of Validamycin: it is used as microbial fungicide. Besides, it is mainly for control of rice sheath blight, both protection and treatment. This chemical is also used to rid pellet sclerotinia, corn leaf blight, damping-off and root rot of vegetables, blight of cotton, bean, ginseng and so on.

You can still convert the following datas into molecular structure:
1. SMILES: OC/C3=C/[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]3O
2. InChI: InChI=1/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
3. InChIKey: JARYYMUOCXVXNK-IMTORBKUBD
4. Std. InChI: InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
5. Std. InChIKey: JARYYMUOCXVXNK-IMTORBKUSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	13gm/kg (13000mg/kg)	Japan Pesticide Information. Vol. (47), Pg. 17, 1985.
mouse	LD50	intravenous	> 13gm/kg (13000mg/kg)	Japan Pesticide Information. Vol. (15), Pg. 28, 1973.
mouse	LD50	oral	2gm/kg (2000mg/kg)	"CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 1, Pg. 229, 1980.
mouse	LD50	subcutaneous	> 15gm/kg (15000mg/kg)	Japan Pesticide Information. Vol. (47), Pg. 17, 1985.
rat	LC50	inhalation	> 5gm/m³ (5000mg/m³)	Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 17, Pg. S29, 1992.
rat	LD50	intraperitoneal	10gm/kg (10000mg/kg)	Japan Pesticide Information. Vol. (47), Pg. 17, 1985.
rat	LD50	intravenous	7200mg/kg (7200mg/kg)	Japan Pesticide Information. Vol. (47), Pg. 17, 1985.
rat	LD50	oral	> 20gm/kg (20000mg/kg)	Japan Pesticide Information. Vol. (15), Pg. 28, 1973.
rat	LD50	skin	> 5gm/kg (5000mg/kg)	Japan Pesticide Information. Vol. (40), Pg. 32, 1982.
rat	LD50	subcutaneous	> 15gm/kg (15000mg/kg)	Japan Pesticide Information. Vol. (47), Pg. 17, 1985.