ChemSpider 2D Image | (3alpha,6alpha,7alpha,8xi,9xi,10xi,13xi,14xi,17xi)-3,6,7-Trihydroxycholan-24-oic acid | C24H40O5

(3α,6α,7α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-3,6,7-Trihydroxycholan-24-oic acid

  • Molecular FormulaC24H40O5
  • Average mass408.571 Da
  • Monoisotopic mass408.287567 Da
  • ChemSpider ID21499966
  • defined stereocentres - 4 of 11 defined stereocentres


More details:






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

(3α,6α,7α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-3,6,7-Trihydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,6α,7α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-3,6,7-Trihydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,6α,7α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-3,6,7-trihydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,6,7-trihydroxy-, (3α,6α,7α,8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)- [ACD/Index Name]
(4R)-4-[(5R,8R,9S)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 565.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 310.0±23.8 °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: 3.82
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 15.02
ACD/KOC (pH 5.5): 141.90
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.27
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

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