ChemSpider 2D Image | (3alpha,12beta)-3-[(3-Carboxypropanoyl)oxy]-12-hydroxycholan-24-oic acid | C28H44O7

(3α,12β)-3-[(3-Carboxypropanoyl)oxy]-12-hydroxycholan-24-oic acid

  • Molecular FormulaC28H44O7
  • Average mass492.645 Da
  • Monoisotopic mass492.308716 Da
  • ChemSpider ID22903956

  • defined stereocentres - 1 of 10 defined stereocentres

More details:

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

(3α,12β)-3-[(3-Carboxypropanoyl)oxy]-12-hydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,12β)-3-[(3-Carboxypropanoyl)oxy]-12-hydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,12β)-3-[(3-carboxypropanoyl)oxy]-12-hydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3α,12β)-12,24-dihydroxy-24-oxocholan-3-yl] ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 653.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.3±6.0 kJ/mol
Flash Point: 210.4±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 10.88
ACD/KOC (pH 5.5): 53.86
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 405.9±5.0 cm3

Click to predict properties on the Chemicalize site


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