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4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione,7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-,(1S,3S,7S,10R,11S,12S,16R)- (152044-54-7)

Identification
Name:4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione,7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-,(1S,3S,7S,10R,11S,12S,16R)-
Synonyms:4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione,7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-,[1S-[1R*,3R*(E),7R*,10S*,11R*,12R*,16S*]]-;(-)-Epothilone B;EPO 906;Epothilone B;
CAS:152044-54-7
Molecular Formula: C27H41NO6S
Molecular Weight: 507.68
InChI: InChI=1/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
Molecular Structure: (C27H41NO6S) 4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione,7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-methyl-2...
Properties
Flash Point: 365.2°C
Boiling Point: 680.2°Cat760mmHg
Density:1.136
Refractive index:1.532
Appearance:white Powder
Specification:

The Patupilone, with the CAS registry number 152044-54-7, is also known as 4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione,7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-,(1S,3S,7S,10R,11S,12S,16R)-. It belongs to the product category of Inhibitors. This chemical's molecular formula is C27H41NO6S and molecular weight is 507.68. What's more, both its IUPAC name and systematic name are the same which is called (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione. This chemical's classification codes are Antimitotic Agents; Antineoplastic Agents; Mitosis Modulators and Tubulin Modulators. This chemical is white powder.

Physical properties about Patupilone are: (1) ACD/LogP: 0.54; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 1; (4) ACD/LogD (pH 7.4): 1; (5) ACD/BCF (pH 5.5): 2; (6) ACD/BCF (pH 7.4): 2; (7) ACD/KOC (pH 5.5): 47; (8) ACD/KOC (pH 7.4): 47; (9) #H bond acceptors: 7; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 137.49 Å2; (13) Index of Refraction: 1.532; (14) Molar Refractivity: 138.374 cm3; (15) Molar Volume: 446.566 cm3; (16) Surface Tension: 41.613 dyne/cm; (17) Density: 1.137 g/cm3; (18) Flash Point: 365.165 °C; (19) Enthalpy of Vaporization: 104.842 kJ/mol; (20) Boiling Point: 680.188 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25 °C; (22) Melting Point: 95-97 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1scc(n1)/C=C(/[C@H]2OC(=O)C[C@@H]([C@@](C(=O)[C@@H]([C@H]([C@H](CCC[C@]3(O[C@H]3C2)C)C)O)C)(C)C)O)\C
(2) InChI: InChI=1/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
(3) InChIKey: QXRSDHAAWVKZLJ-PVYNADRNBK

Biological Activity: Microtubule stabilization agent that promotes tubulin polymerization and induces G 2 -M cell cycle arrest (EC 50 = 3 - 92 nM). Potently inhibits a variety of human cancer cell lines (IC 50 values are 0.13 - 0.64 nM), including MDR cells overexpressing the P-glycoprotein efflux pump. Exhibits potent anticancer activity in numerous human tumor xenografts in vivo .
Flash Point: 365.2°C
Usage:Epothilones are polyketide natural products that inhibit cancer cells by a mechanism similar to paclitaxel, and also are effective against paclitaxel-resistant tumours. Epothilone B is what is known as a microtubule stabilizer. When a cell divides,
Safety Data
 

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