ChemSpider 2D Image | epothilone B10 | C28H43NO6S

epothilone B10

  • Molecular FormulaC28H43NO6S
  • Average mass521.709 Da
  • Monoisotopic mass521.281128 Da
  • ChemSpider ID8047086

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(2-Ethyl-1,3-thiazol-4-yl)-1-propen-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecan-5,9-dion [German] [ACD/IUPAC Name]
(1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(2-Ethyl-1,3-thiazol-4-yl)-1-propen-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione [ACD/IUPAC Name]
(1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(2-Éthyl-1,3-thiazol-4-yl)-1-propén-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentaméthyl-4,17-dioxabicyclo[14.1.0]heptadécane-5,9-dione [French] [ACD/IUPAC Name]
4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione, 3-[(E)-2-(2-ethyl-4-thiazolyl)-1-methylethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-, (1S,3S,7S,10R,11S,12S,16R)- [ACD/Index Name]
epothilone B10

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 687.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 369.5±31.5 °C
Index of Refraction: 1.530
Molar Refractivity: 143.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 210.99
ACD/KOC (pH 5.5): 1603.95
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.19
ACD/KOC (pH 7.4): 1605.46
Polar Surface Area: 137 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 463.1±3.0 cm3

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