Patupilone supplier | CasNO.152044-54-7

Name
Patupilone
EINECS 604-822-6
CAS No. 152044-54-7
Article Data30
CAS DataBase
Density 1.137 g/cm³
Solubility
Melting Point 95-97 °C
Formula C₂₇H₄₁NO₆S
Boiling Point 680.188 °C at 760 mmHg
Molecular Weight 507.692
Flash Point 365.165 °C
Transport Information
Appearance white powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 137.49000
LogP 4.47750

Patupilone Specification

The CAS registry number of Patupilone is 152044-54-7. In addition, the molecular formula is C₂₇H₄₁NO₆S and the molecular weight is 507.68. The IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione. What's more, it should be stored in a cool and dry place.

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)Polarizability: 54.856 ×10^-24cm³; (17)Surface Tension: 41.613 dyne/cm; (18)Density: 1.137 g/cm³; (19)Flash Point: 365.165 °C; (20)Enthalpy of Vaporization: 104.842 kJ/mol; (21)Boiling Point: 680.188 °C at 760 mmHg.

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)Std.InChI: InChI=1S/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)Std.InChIKey: QXRSDHAAWVKZLJ-PVYNADRNSA-N

Product Name

Patupilone

Patupilone Specification

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