ChemSpider 2D Image | (3alpha,6alpha,10xi,12alpha,13xi,17xi,20xi)-3,6,12-Trihydroxycholan-24-oic acid | C24H40O5

(3α,6α,10ξ,12α,13ξ,17ξ,20ξ)-3,6,12-Trihydroxycholan-24-oic acid

  • Molecular FormulaC24H40O5
  • Average mass408.571 Da
  • Monoisotopic mass408.287567 Da
  • ChemSpider ID31106374

  • defined stereocentres - 6 of 11 defined stereocentres

More details:

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

(3α,6α,10ξ,12α,13ξ,17ξ,20ξ)-3,6,12-Trihydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,6α,10ξ,12α,13ξ,17ξ,20ξ)-3,6,12-Trihydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,6α,10ξ,12α,13ξ,17ξ,20ξ)-3,6,12-trihydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,6,12-trihydroxy-, (3α,6α,10ξ,12α,13ξ,17ξ,20ξ)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.2±6.0 kJ/mol
Flash Point: 321.0±26.6 °C
Index of Refraction: 1.558
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 4.49
ACD/KOC (pH 5.5): 59.70
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 344.8±3.0 cm3

Click to predict properties on the Chemicalize site


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