ChemSpider 2D Image | (5beta,7alpha,12beta,17alpha)-7,12-Dihydroxy-3-oxocholan-24-oic acid | C24H38O5

(5β,7α,12β,17α)-7,12-Dihydroxy-3-oxocholan-24-oic acid

  • Molecular FormulaC24H38O5
  • Average mass406.556 Da
  • Monoisotopic mass406.271912 Da
  • ChemSpider ID30776542

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(5β,7α,12β,17α)-7,12-Dihydroxy-3-oxocholan-24-oic acid [ACD/IUPAC Name]
(5β,7α,12β,17α)-7,12-Dihydroxy-3-oxocholan-24-säure [German] [ACD/IUPAC Name]
Acide (5β,7α,12β,17α)-7,12-dihydroxy-3-oxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 7,12-dihydroxy-3-oxo-, (5β,7α,12β,17α)- [ACD/Index Name]
(4R)-4-[(1S,2S,7R,9R,10R,11S,14S,15R,16R)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
(4R)-4-[(1S,2S,7R,9R,10R,11S,14S,15R,16R)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
(5β,7α,12α)-7,12-dihydroxy-3-oxo-Cholan-24-oate
(5β,7α,12α)-7,12-dihydroxy-3-oxo-Cholan-24-oic acid
2304-89-4 [RN]
3-Oxocholate
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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: 2.21
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 4.67
ACD/KOC (pH 5.5): 61.36
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
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

Click to predict properties on the Chemicalize site


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