ChemSpider 2D Image | Methyl (5alpha,8alpha,9beta,10alpha,13alpha,14beta,17alpha,20S)-3,12-dioxocholan-24-oate | C25H38O4

Methyl (5α,8α,9β,10α,13α,14β,17α,20S)-3,12-dioxocholan-24-oate

  • Molecular FormulaC25H38O4
  • Average mass402.567 Da
  • Monoisotopic mass402.277008 Da
  • ChemSpider ID30658606

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5α,8α,9β,10α,13α,14β,17α,20S)-3,12-Dioxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,12-dioxo-, methyl ester, (5α,8α,9β,10α,13α,14β,17α,20S)- [ACD/Index Name]
Methyl (5α,8α,9β,10α,13α,14β,17α,20S)-3,12-dioxocholan-24-oate [ACD/IUPAC Name]
Methyl-(5α,8α,9β,10α,13α,14β,17α,20S)-3,12-dioxocholan-24-oat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 214.9±26.0 °C
Index of Refraction: 1.511
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 957.98
ACD/KOC (pH 5.5): 4738.65
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 957.98
ACD/KOC (pH 7.4): 4738.65
Polar Surface Area: 60 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 372.2±3.0 cm3

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