ChemSpider 2D Image | (3alpha,5beta,12alpha)-3,12-Dihydroxy-7-oxocholan-24-oate | C24H37O5

(3α,5β,12α)-3,12-Dihydroxy-7-oxocholan-24-oate

  • Molecular FormulaC24H37O5
  • Average mass405.548 Da
  • Monoisotopic mass405.264648 Da
  • ChemSpider ID30777425
  • Charge - Charge

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3α,5β,12α)-3,12-Dihydroxy-7-oxocholan-24-oat [German] [ACD/IUPAC Name]
(3α,5β,12α)-3,12-Dihydroxy-7-oxocholan-24-oate [ACD/IUPAC Name]
(3α,5β,12α)-3,12-Dihydroxy-7-oxocholan-24-oate [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,12-dihydroxy-7-oxo-, ion(1-), (3α,5β,12α)- [ACD/Index Name]
(4S)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
3-α,12-α-dihydroxy-7-oxo-5-β-cholanate
CHOLANATE2

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

Density:
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:
Molar Refractivity:
#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: 98 Å2
Polarizability:
Surface Tension:
Molar Volume:

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