ChemSpider 2D Image | (3alpha,5beta,6alpha)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid | C26H42O4

(3α,5β,6α)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid

  • Molecular FormulaC26H42O4
  • Average mass418.609 Da
  • Monoisotopic mass418.308319 Da
  • ChemSpider ID35227264

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,6α)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,6α)-6-Ethyl-3-hydroxy-7-oxocholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,6α)-6-éthyl-3-hydroxy-7-oxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 6-ethyl-3-hydroxy-7-oxo-, (3α,5β,6α)- [ACD/Index Name]
(3��,5��,6��)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid
(3??,5??,6??)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid
(3\xa6\xc1,5\xa6\xc2,6\xa6\xc1)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid
(3α,5β,6α)-6-ethyl-3-hydroxy-7-oxocholan-24-oic acid
(4R)-4-[(1R,3aS,3bS,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-7-hydroxy-9a,11a-dimethyl-4-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
(4R)-4-[(1R,3aS,3bS,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-7-hydroxy-9a,11a-dimethyl-4-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]pentanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 561.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.0±6.0 kJ/mol
Flash Point: 307.4±19.7 °C
Index of Refraction: 1.523
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 282.69
ACD/KOC (pH 5.5): 1159.86
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 4.51
ACD/KOC (pH 7.4): 18.52
Polar Surface Area: 75 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 384.9±3.0 cm3

Click to predict properties on the Chemicalize site


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