ChemSpider 2D Image | (3alpha,5beta,7alpha,10xi,12beta,13xi,23R)-3,7,12,23-Tetrahydroxycholan-24-oic acid | C24H40O6

(3α,5β,7α,10ξ,12β,13ξ,23R)-3,7,12,23-Tetrahydroxycholan-24-oic acid

  • Molecular FormulaC24H40O6
  • Average mass424.571 Da
  • Monoisotopic mass424.282501 Da
  • ChemSpider ID58818067
  • defined stereocentres - 10 of 12 defined stereocentres


More details:






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

(3α,5β,7α,10ξ,12β,13ξ,23R)-3,7,12,23-Tetrahydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,7α,10ξ,12β,13ξ,23R)-3,7,12,23-Tetrahydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,7α,10ξ,12β,13ξ,23R)-3,7,12,23-tétrahydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,7,12,23-tetrahydroxy-, (3α,5β,7α,10ξ,12β,13ξ,23R)- [ACD/Index Name]
6879-45-4 [RN]
CHOLAN-24-OIC ACID 3,7,12,23-TETRAHYDROXY-,(3A,5SS,7A,12A,23R)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 617.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 105.0±6.0 kJ/mol
Flash Point: 341.3±28.0 °C
Index of Refraction: 1.572
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 342.7±3.0 cm3

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