ChemSpider 2D Image | (3S)-3-[(3R,5R,10S,12S,13R,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid | C23H38O4

(3S)-3-[(3R,5R,10S,12S,13R,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid

  • Molecular FormulaC23H38O4
  • Average mass378.545 Da
  • Monoisotopic mass378.277008 Da
  • ChemSpider ID31047006

  • defined stereocentres - 6 of 10 defined stereocentres

More details:

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

(3S)-3-[(3R,5R,10S,12S,13R,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid [ACD/IUPAC Name]
(3S)-3-[(3R,5R,10S,12S,13R,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]butansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-[(3R,5R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]butanoïque [French] [ACD/IUPAC Name]
53608-86-9 [RN]
Nor-Desoxycholic Acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.5±6.0 kJ/mol
Flash Point: 292.4±22.4 °C
Index of Refraction: 1.547
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 39.01
ACD/KOC (pH 5.5): 272.28
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.31
Polar Surface Area: 78 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 331.4±3.0 cm3

Click to predict properties on the Chemicalize site


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