ChemSpider 2D Image | (5alpha,25S)-3-Oxocholestan-26-oic acid | C27H44O3

(5α,25S)-3-Oxocholestan-26-oic acid

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID28533681

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(5α,25S)-3-Oxocholestan-26-oic acid [ACD/IUPAC Name]
(5α,25S)-3-Oxocholestan-26-säure [German] [ACD/IUPAC Name]
1042719-97-0 [RN]
Acide (5α,25S)-3-oxocholestan-26-oïque [French] [ACD/IUPAC Name]
Cholestan-26-oic acid, 3-oxo-, (5α,25S)- [ACD/Index Name]
(+)-(25S)-3-keto-cholestan-26-oic acid
(+)-(25S)-3-oxo-5α-cholestan-26-oic acid
(+)-(25S)-3-oxocholestan-26-oic acid
(+)-3-ketocholestanoic acid
(25S)-3-oxo-5α-cholestan-26-oic acid
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 539.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 294.0±19.1 °C
Index of Refraction: 1.514
Molar Refractivity: 120.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.54
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 5682.95
ACD/KOC (pH 5.5): 10226.38
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 91.75
ACD/KOC (pH 7.4): 165.11
Polar Surface Area: 54 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 400.3±3.0 cm3

Click to predict properties on the Chemicalize site


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