ChemSpider 2D Image | Methyl (3beta,5alpha,8alpha,9beta,10alpha,12beta,13alpha,14beta,17alpha,20S)-3,12-dihydroxy-7-oxocholan-24-oate | C25H40O5

Methyl (3β,5α,8α,9β,10α,12β,13α,14β,17α,20S)-3,12-dihydroxy-7-oxocholan-24-oate

  • Molecular FormulaC25H40O5
  • Average mass420.582 Da
  • Monoisotopic mass420.287567 Da
  • ChemSpider ID78273025

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5α,8α,9β,10α,12β,13α,14β,17α,20S)-3,12-Dihydroxy-7-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,12-dihydroxy-7-oxo-, methyl ester, (3β,5α,8α,9β,10α,12β,13α,14β,17α,20S)- [ACD/Index Name]
Methyl (3β,5α,8α,9β,10α,12β,13α,14β,17α,20S)-3,12-dihydroxy-7-oxocholan-24-oate [ACD/IUPAC Name]
Methyl-(3β,5α,8α,9β,10α,12β,13α,14β,17α,20S)-3,12-dihydroxy-7-oxocholan-24-oat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 540.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 175.2±23.6 °C
Index of Refraction: 1.532
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.42
ACD/KOC (pH 5.5): 1118.24
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.42
ACD/KOC (pH 7.4): 1118.24
Polar Surface Area: 84 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 369.7±3.0 cm3

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