ChemSpider 2D Image | (23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid | C25H42O5

(23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid

  • Molecular FormulaC25H42O5
  • Average mass422.598 Da
  • Monoisotopic mass422.303223 Da
  • ChemSpider ID28639408

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid
(2S,4R)-2-Methyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid [ACD/IUPAC Name]
(2S,4R)-2-Methyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentansäure [German] [ACD/IUPAC Name]
Acide (2S,4R)-2-méthyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]pentanoïque [French] [ACD/IUPAC Name]
(23S)-methylcholic acid
  • Miscellaneous

    • Chemical Class:

      A trihydroxy-5<stereo>beta</stereo>-cholanic acid in which the three hydroxy groups are located at positions 3<stereo>alpha</stereo>, 7<stereo>alpha</stereo> and 12<stereo>alpha</stereo> together with a methyl substituent, with <stereo>S</stereo>-configuration, at position 23. ChEBI CHEBI:488147
      A trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with a methyl substituent, with S-configuration, at position 23. ChEBI CHEBI:488147
      A trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with; a methyl substituent, with S-configuration, at position 23. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:488147

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

Density: 1.2±0.1 g/cm3
Boiling Point: 588.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.9±6.0 kJ/mol
Flash Point: 323.8±26.6 °C
Index of Refraction: 1.553
Molar Refractivity: 115.8±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): 1.68
ACD/BCF (pH 5.5): 7.22
ACD/KOC (pH 5.5): 85.65
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.38
Polar Surface Area: 98 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 361.7±3.0 cm3

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