ChemSpider 2D Image | (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-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione | C27H41NO6S

(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-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

  • Molecular FormulaC27H41NO6S
  • Average mass507.682 Da
  • Monoisotopic mass507.265472 Da
  • ChemSpider ID8967046

  • 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-tetramethyl-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-tetramethyl-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-tétraméthyl-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-tetramethyl-, (1S,3S,7S,10R,11S,12S,16R)- [ACD/Index Name]
(1S,3S,7S,10R,11S,12S,16R)-3-[(1E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
epothilone B10
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471287/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 690.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 371.1±31.5 °C
Index of Refraction: 1.530
Molar Refractivity: 138.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 201.34
ACD/KOC (pH 5.5): 1551.13
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.53
ACD/KOC (pH 7.4): 1552.59
Polar Surface Area: 137 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 448.4±3.0 cm3

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