ChemSpider 2D Image | (3alpha,5beta)-3-Hydroxy-6,7-dioxocholan-24-oic acid | C24H36O5

(3α,5β)-3-Hydroxy-6,7-dioxocholan-24-oic acid

  • Molecular FormulaC24H36O5
  • Average mass404.540 Da
  • Monoisotopic mass404.256287 Da
  • ChemSpider ID21403088

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,5β)-3-Hydroxy-6,7-dioxocholan-24-oic acid [ACD/IUPAC Name]
(3α,5β)-3-Hydroxy-6,7-dioxocholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β)-3-hydroxy-6,7-dioxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-hydroxy-6,7-dioxo-, (3α,5β)- [ACD/Index Name]
6,7-diketolithocholic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 567.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.8±6.0 kJ/mol
Flash Point: 310.8±19.7 °C
Index of Refraction: 1.543
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 56.92
ACD/KOC (pH 5.5): 368.08
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.88
Polar Surface Area: 92 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 343.9±3.0 cm3

Click to predict properties on the Chemicalize site


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