ChemSpider 2D Image | (8xi,9xi,10xi,13xi,14xi,17xi)-3,12,16-Trihydroxycholan-24-oic acid | C24H40O5

(8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-3,12,16-Trihydroxycholan-24-oic acid

  • Molecular FormulaC24H40O5
  • Average mass408.571 Da
  • Monoisotopic mass408.287567 Da
  • ChemSpider ID28284174

  • defined stereocentres - 1 of 11 defined stereocentres

More details:

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

(8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-3,12,16-Trihydroxycholan-24-oic acid [ACD/IUPAC Name]
(8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-3,12,16-Trihydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)-3,12,16-trihydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,12,16-trihydroxy-, (8ξ,9ξ,10ξ,13ξ,14ξ,17ξ)- [ACD/Index Name]
pythocholic acid

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±45.0 °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±25.2 °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): 1.60
ACD/BCF (pH 5.5): 6.18
ACD/KOC (pH 5.5): 74.71
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.19
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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