ChemSpider 2D Image | chenodeoxycholic acid | C24H40O4

chenodeoxycholic acid

  • Molecular FormulaC24H40O4
  • Average mass392.572 Da
  • Monoisotopic mass392.292664 Da
  • ChemSpider ID26054188
  • defined stereocentres - 9 of 10 defined stereocentres


More details:






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

(3α,5β,7α,8ξ)-3,7-Dihydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,7α,8ξ)-3,7-Dihydroxycholan-24-säure [German] [ACD/IUPAC Name]
474-25-9 [RN]
Acide (3α,5β,7α,8ξ)-3,7-dihydroxycholan-24-oïque [French] [ACD/IUPAC Name]
chenodeoxycholic acid [JP15] [Wiki]
Cholan-24-oic acid, 3,7-dihydroxy-, (3α,5β,7α,8ξ)- [ACD/Index Name]
(4R)-4-[(1S,2S,5R,7S,9R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
(4R)-4-[(1S,2S,5R,7S,9R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
3?,7?-dihydroxy-5?-cholan-24-oic acid
3α,7α-dihydroxy-5β-cholan-24-oic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 547.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.0±6.0 kJ/mol
Flash Point: 298.8±19.7 °C
Index of Refraction: 1.543
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 64.54
ACD/KOC (pH 5.5): 403.10
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 6.44
Polar Surface Area: 78 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 347.9±3.0 cm3

Click to predict properties on the Chemicalize site






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