ChemSpider 2D Image | (3beta,5alpha,6beta,7beta,8alpha,9beta,10alpha,12beta,13alpha,14beta,17alpha,20S)-3,6,7,12-Tetrahydroxycholan-24-oic acid | C24H40O6

(3β,5α,6β,7β,8α,9β,10α,12β,13α,14β,17α,20S)-3,6,7,12-Tetrahydroxycholan-24-oic acid

  • Molecular FormulaC24H40O6
  • Average mass424.571 Da
  • Monoisotopic mass424.282501 Da
  • ChemSpider ID110095240
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(3β,5α,6β,7β,8α,9β,10α,12β,13α,14β,17α,20S)-3,6,7,12-Tetrahydroxycholan-24-oic acid [ACD/IUPAC Name]
(3β,5α,6β,7β,8α,9β,10α,12β,13α,14β,17α,20S)-3,6,7,12-Tetrahydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (3β,5α,6β,7β,8α,9β,10α,12β,13α,14β,17α,20S)-3,6,7,12-tétrahydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,6,7,12-tetrahydroxy-, (3β,5α,6β,7β,8α,9β,10α,12β,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: 602.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 332.2±28.0 °C
Index of Refraction: 1.574
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 23.14
ACD/LogD (pH 7.4): -1.13
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: 56.2±3.0 dyne/cm
Molar Volume: 341.8±3.0 cm3

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