ChemSpider 2D Image | (5beta,7beta)-7-Hydroxy-3,12-dioxocholan-24-oatato | C24H35O5

(5β,7β)-7-Hydroxy-3,12-dioxocholan-24-oatato

  • Molecular FormulaC24H35O5
  • Average mass403.532 Da
  • Monoisotopic mass403.248993 Da
  • ChemSpider ID76963014

  • Charge - Charge

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(5β,7β)-7-Hydroxy-3,12-dioxocholan-24-oat [German] [ACD/IUPAC Name]
(5β,7β)-7-Hydroxy-3,12-dioxocholan-24-oatato [ACD/IUPAC Name]
(5β,7β)-7-Hydroxy-3,12-dioxocholan-24-oate [French] [ACD/IUPAC Name]
Cholan-24-oato, 7-hydroxy-3,12-dioxo-, ion(1-), (5β,7β)- [ACD/Index Name]
(5β,7β)-7-hydroxy-3,12-dioxocholan-24-oate
7β-hydroxy-3,12-dioxo-5β-cholan-24-oate
7β-hydroxy-3,12-dioxo-5β-cholanate
  • Miscellaneous

    • Chemical Class:

      A cholanic acid anion that is the conjugate base of 7beta -hydroxy-3,12-dioxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species ; at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:137882
      A cholanic acid anion that is the conjugate base of 7beta-hydroxy-3,12-dioxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:137882

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

Density:
Boiling Point: 582.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.9±6.0 kJ/mol
Flash Point: 320.0±26.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 12.53
ACD/KOC (pH 5.5): 123.44
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.97
Polar Surface Area: 95 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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