ChemSpider 2D Image | (5beta,17xi)-3,7,12-Trioxocholan-24-oic acid | C24H34O5

(5β,17ξ)-3,7,12-Trioxocholan-24-oic acid

  • Molecular FormulaC24H34O5
  • Average mass402.524 Da
  • Monoisotopic mass402.240631 Da
  • ChemSpider ID68011296

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(5β,17ξ)-3,7,12-Trioxocholan-24-oic acid [ACD/IUPAC Name]
(5β,17ξ)-3,7,12-Trioxocholan-24-säure [German] [ACD/IUPAC Name]
Acide (5β,17ξ)-3,7,12-trioxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,7,12-trioxo-, (5β,17ξ)- [ACD/Index Name]
(4R)-4-[(1S,2S,7S,10R,11S,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
(4R)-4-[(3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
81-23-2 [RN]
MFCD31736209

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 95.0±6.0 kJ/mol
Flash Point: 319.5±26.6 °C
Index of Refraction: 1.535
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 4.80
ACD/KOC (pH 5.5): 62.09
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 343.4±3.0 cm3

Click to predict properties on the Chemicalize site


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