ChemSpider 2D Image | (1alpha,3beta,5alpha,7alpha,8xi,9xi,10alpha,13alpha,14beta,17alpha,20S)-1,3,7-Trihydroxycholan-24-oic acid | C24H40O5

(1α,3β,5α,7α,8ξ,9ξ,10α,13α,14β,17α,20S)-1,3,7-Trihydroxycholan-24-oic acid

  • Molecular FormulaC24H40O5
  • Average mass408.571 Da
  • Monoisotopic mass408.287567 Da
  • ChemSpider ID111311987
  • defined stereocentres - 9 of 11 defined stereocentres


More details:






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

(1α,3β,5α,7α,8ξ,9ξ,10α,13α,14β,17α,20S)-1,3,7-Trihydroxycholan-24-oic acid [ACD/IUPAC Name]
(1α,3β,5α,7α,8ξ,9ξ,10α,13α,14β,17α,20S)-1,3,7-Trihydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (1α,3β,5α,7α,8ξ,9ξ,10α,13α,14β,17α,20S)-1,3,7-trihydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 1,3,7-trihydroxy-, (1α,3β,5α,7α,8ξ,9ξ,10α,13α,14β,17α,20S)- [ACD/Index Name]

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

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: 3.03
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 4.75
ACD/KOC (pH 5.5): 62.22
ACD/LogD (pH 7.4): -0.35
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

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