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Inherent Properties, Identifiers and References
ChemSpider ID: 10213816
Empirical Formula: C27H41NO6S
Molecular Weight: 507.6825
Nominal Mass: 507 Da
Average Mass: 507.6825 Da
Monoisotopic Mass: 507.265458 Da
Quick Links: Permalink Similar Isomers
Systematic Name: (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14​-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-13,17-dioxabicyclo[​14.1.0]heptadecane-8,12-dione
SMILES: Cc1nc(cs1)\C=C(/C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](O)[C@@​H](C)C(=O)[C@](C)(C)[C@@H](O)CC(=O)O2
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/h11,1​4-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,2​1-,22-,24-,27+/m0/s1
InChIKey: QXRSDHAAWVKZLJ-PVYNADRNBK
(Details...) Original Reference(s)
Data Source External ID(s)
DrugBank N/A
LeadScope LS-62193
Sigma-Aldrich E2656_SIGMA
(Details...) Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(1S,3S,7S​,10R,11S,​12S,16R)-​7,11-dihy​droxy-8,8​,10,12,16​-pentamet​hyl-3-[(1​E)-1-meth​yl-2-(2-m​ethyl-4-t​hiazolyl)​ethenyl]-​4,17-diox​abicyclo[​14.1.0]he​ptadecane​-5,9-dione

[1R*,3R*(​E),7R*,10​S*,11R*,1​2R*,16S*]​-7,11-dih​ydroxy-8,​8,10,12,1​6-pentame​thyl-3-[1​-methyl-2​-(2-methy​l-4-thiaz​olyl)ethe​nyl]-4,17​-dioxabic​yclo[14.1​.0]heptad​ecane-5,9​-dione

152044-54​-7 [RN]

(-)-Epoth​ilone B

(−)-Epoth​ilone B

(1S,3S,7S​,10R,11S,​12S,16R)-​7,11-Dihy​droxy-8,8​,10,12,16​-pentamet​hyl-3-((1​E)-1-(2-m​ethyl-1,3​-thiazol-​4-yl)prop​-1-en-2-y​l)-4,17-d​ioxabicyc​lo(14.1.0​)heptadec​ane-5,9-d​ione

1,2-HYDRO​-1-OXY-3,​4-HYDRO-3​-(1-METHO​XY-2-OXY-​3,4-DIHYD​ROXYPENTY​L)-8,9-DI​HYDROXY-7​-(SEC-BUT​YL)-ANTHR​ACENE

4,17-Diox​abicyclo(​1410)hept​adecane-5​,9-dione,​ 7,11-dih​ydroxy-8,​8,10,12,1​6-pentame​thyl-3-((​1E)-1-met​hyl-2-(2-​methyl-4-​thiazolyl​)ethenyl)​-, (1S,3S​,7S,10R,1​1S,12S,16​R)-

4,17-Diox​abicyclo(​1410)hept​adecane-5​,9-dione,​ 7,11-dih​ydroxy-8,​8,10,12,1​6-pentame​thyl-3-(1​-methyl-2​-(2-methy​l-4-thiaz​olyl)ethe​nyl)-, (1​S-(1R*,3R​*(E),7R*,​10S*,11R*​,12R*,16S​*))-

DXA

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(Details...) Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

E2656_SIG​MA

EPO 906

(Details...) Predicted Properties
LogP: ACD/LogP: 2.29
# of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 2.29 ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 5.5): 32.38 ACD/BCF (pH 7.4): 32.47
ACD/KOC (pH 5.5): 419.05 ACD/KOC (pH 7.4): 420.31
#H bond acceptors: 7 #H bond donors: 2
#Freely Rotating Bonds: 4 Polar Surface Area: 137.49 Å2
Index of Refraction: 1.531 Molar Refractivity: 138.37 cm3
Molar Volume: 446.5 cm3 Polarizability: 54.85 10-24cm3
Surface Tension: 41.6 dyne/cm Density: 1.136 g/cm3
Flash Point: 365.2 °C Enthalpy of Vaporization: 104.84 kJ/mol
Boiling Point: 680.2 °C at 760 mmHg Vapour Pressure: 1.97E-19 mmHg at 25°C