ChemSpider 2D Image | Epothilone A | C26H39NO6S

Epothilone A

  • Molecular FormulaC26H39NO6S
  • Average mass493.656 Da
  • Monoisotopic mass493.249817 Da
  • ChemSpider ID57577451

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione
(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecan-5,9-dion [German] [ACD/IUPAC Name]
(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione [ACD/IUPAC Name]
(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12-tétraméthyl-3-[1-(2-méthyl-1,3-thiazol-4-yl)-1-propén-2-yl]-4,17-dioxabicyclo[14.1.0]heptadécane-5,9-dione [French] [ACD/IUPAC Name]
152044-53-6 [RN]
4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,3S,7S,10R,11S,12S,16R)- [ACD/Index Name]
Epothilone A
MFCD26960884

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

Density: 1.1±0.1 g/cm3
Boiling Point: 683.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 367.1±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 133.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.81
ACD/KOC (pH 5.5): 945.07
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.03
ACD/KOC (pH 7.4): 947.07
Polar Surface Area: 137 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 431.8±3.0 cm3

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