Name: Epothilone D
SKU: 189453-10-9

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Basic Information

Molecular Structure:
CAS No.:	189453-10-9
Name:	Epothilone D

Formula:	C₂₇H₄₁NO₅S
Molecular Weight:	491.692
Synonyms:	Oxacyclohexadec-13-ene-2,6-dione,4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-,[4S-[4R,7S,8R,9R,13Z,16R*(E)]]-;(-)-Desoxyepothilone B;(-)-Epothilone D;12,13-Deoxyepothilone B;12,13-Desoxyepothilone B;Desoxyepothilone B;Epo D;KOS 862;NSC 703147;
Density:	1.085 g/cm³
Melting Point:	63-66°C
Boiling Point:	663.658 °C at 760 mmHg
Flash Point:	355.168 °C
PSA:	124.96000
LogP:	4.87620

Synthetic route

: 241129-41-9
12,13-deoxy-3-(triethylsilyloxy)epothilone B

: 189453-10-9
epothilone D

Conditions

Conditions	Yield
With pyridine hydrogenfluoride In tetrahydrofuran	98%
With pyridine hydrogenfluoride In tetrahydrofuran at 0℃; for 5h;	91%

: 189453-35-8
(4S,7R,8S,9S,13Z,16S)-4,8-bis{[tert-butyl(dimethyl)silyl]oxy}-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]oxacyclohexadec-13-ene-2,6-dione

: 189453-10-9
epothilone D

Conditions

Conditions	Yield
With pyridine hydrogenfluoride In tetrahydrofuran at 20℃; for 36h;	96%
With pyridine; pyridine hydrogenfluoride In tetrahydrofuran at 0 - 20℃; for 36h;	96%
With pyridine hydrogenfluoride In tetrahydrofuran	92%

: 219823-99-1
(13Z,4S,7R,8S,9S,16S)-4-(tert-butyldimethylsilyloxy)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]oxacyclohexadec-13-ene-2,6-dione

: 189453-10-9
epothilone D

Conditions

Conditions	Yield
With pyridine hydrogenfluoride In tetrahydrofuran at 20℃; for 16h;	95%
With trifluoroacetic acid In dichloromethane at 0℃; for 1.5h;	69%

: 189453-51-8
(Z)-(4S,6R,7S,8S,9S,16S)-8-(tert-Butyl-dimethyl-silanyloxy)-4,6-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-oxacyclohexadec-13-en-2-one

: 189453-10-9
epothilone D

Conditions

Conditions	Yield
With pyridine hydrogenfluoride In tetrahydrofuran at 0 - 20℃; for 2h; desilylation;	92%
Multi-step reaction with 3 steps 1: 89 percent / 2,6-lutidine / CH2Cl2 / -30 °C 2: 67 percent / Dess-Martin periodinane / CH2Cl2 / Ambient temperature 3: 80 percent / HF*pyridine / tetrahydrofuran / Ambient temperature View Scheme

: 380605-94-7
Carbonic acid (Z)-(4S,7R,8S,9S,16S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-2,6-dioxo-oxacyclohexadec-13-en-8-yl ester 2,2,2-trichloro-ethyl ester

: 189453-10-9
epothilone D

Conditions

Conditions	Yield
With ammonium chloride; zinc In methanol Heating;	92%

: 350493-61-7
(E)-9,10-dehydro-12,13-desoxyepothilone B

: 189453-10-9
epothilone D

Conditions

Conditions	Yield
With TrisNHNH2; triethylamine In 1,2-dichloro-ethane at 50℃; for 7h;	91%
With TrisNHNH2; triethylamine In 1,2-dichloro-ethane at 50℃; for 7h;	91%
With potassium diazodicarboxylate; acetic acid In 1,2-dichloro-ethane at 45℃;	60%

: 371979-40-7
10,11-didehydroepothilone D

: 189453-10-9
epothilone D

Conditions

Conditions	Yield
With potassium diazodicarboxylate; acetic acid In dichloromethane Heating;	86%

: 152044-54-7
epothilone B

: 189453-10-9
epothilone D

Conditions

Conditions	Yield
With n-butyllithium; tungsten(VI) chloride In tetrahydrofuran deoxygenation;	78%

: 220889-57-6
7-[(1E)-1-methyl-2-(2-methyl(1,3-thiazol-4-yl))vinyl]-(3S,7S,14S,15S,16R)-3,15-dihydroxy-2,2,10,14,16-pentamethyl-6-oxacyclohexadeca-9,12-diene-1,5-dione

: 189453-10-9
epothilone D

Conditions

Conditions	Yield
With trisylhydrazine; triethylamine In diethyl ether at 39℃;	71%
With trisylhydrazine; triethylamine In 1,2-dichloro-ethane at 50℃; for 18h;	70%
With potassium diazodicarboxylate; acetic acid In dichloromethane for 24h; Heating;	52%
With potassium diazodicarboxylate; acetic acid In dichloromethane for 25h; Heating;	52%

: 204195-20-0
(Z)-(4S,7R,8S,9S,16S)-4,8-Bis-(tert-butyl-dimethyl-silanyloxy)-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-oxacyclohexadec-13-ene-2,6-dione

A: 189453-10-9
epothilone D

B: 189453-40-5
E-epothilone D

Conditions

Conditions	Yield
With pyridine hydrogenfluoride In tetrahydrofuran at 20℃; for 1.5h; desilylation;
With trifluoroacetic acid In dichloromethane at 0 - 20℃;
With pyridine; hydrogen fluoride In tetrahydrofuran at 20℃;

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Specification

The Epothilone D, with the CAS registry number 189453-10-9, is also known as 12,13-Deoxyepothilone B. It belongs to the product categories of Inhibitors; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. This chemical's molecular formula is C₂₇H₄₁NO₅S and molecular weight is 491.68. What's more, its systematic name is (4S,7R,8S,9S,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclohexadec-13-ene-2,6-dione.

Physical properties of Epothilone D are: (1)ACD/LogP: 1.724; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 12.02; (6)ACD/BCF (pH 7.4): 12.04; (7)ACD/KOC (pH 5.5): 206.33; (8)ACD/KOC (pH 7.4): 206.56; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 124.96 Å²; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 138.415 cm³; (15)Molar Volume: 453.292 cm³; (16)Polarizability: 54.872×10^-24cm³; (17)Surface Tension: 39.03 dyne/cm; (18)Density: 1.085 g/cm³; (19)Flash Point: 355.168 °C; (20)Enthalpy of Vaporization: 102.554 kJ/mol; (21)Boiling Point: 663.658 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1[C@H](C)[C@@H](O)[C@@H](C)CCCC(=C/C[C@H](OC(=O)C[C@H](O)C1(C)C)/C(=C/c2nc(sc2)C)C)\C
(2)Std. InChI: InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
(3)Std. InChIKey: XOZIUKBZLSUILX-GIQCAXHBSA-N

189453-10-9

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Specification