ChemSpider 2D Image | (3beta,5beta,8alpha,9beta,10alpha,12beta,13alpha,14beta,17alpha,20S)-3,12-Dihydroxy-7-oxocholan-24-oic acid | C24H38O5

(3β,5β,8α,9β,10α,12β,13α,14β,17α,20S)-3,12-Dihydroxy-7-oxocholan-24-oic acid

  • Molecular FormulaC24H38O5
  • Average mass406.556 Da
  • Monoisotopic mass406.271912 Da
  • ChemSpider ID78273043
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3β,5β,8α,9β,10α,12β,13α,14β,17α,20S)-3,12-Dihydroxy-7-oxocholan-24-oic acid [ACD/IUPAC Name]
(3β,5β,8α,9β,10α,12β,13α,14β,17α,20S)-3,12-Dihydroxy-7-oxocholan-24-säure [German] [ACD/IUPAC Name]
Acide (3β,5β,8α,9β,10α,12β,13α,14β,17α,20S)-3,12-dihydroxy-7-oxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,12-dihydroxy-7-oxo-, (3β,5β,8α,9β,10α,12β,13α,14β,17α,20S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.1±6.0 kJ/mol
Flash Point: 320.4±26.6 °C
Index of Refraction: 1.550
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 6.16
ACD/KOC (pH 5.5): 74.85
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.20
Polar Surface Area: 95 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 344.4±3.0 cm3

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