ChemSpider 2D Image | (3alpha,5beta,7alpha,12beta)-3-[(3-Carboxypropanoyl)oxy]-7,12-dihydroxycholan-24-oic acid | C28H44O8

(3α,5β,7α,12β)-3-[(3-Carboxypropanoyl)oxy]-7,12-dihydroxycholan-24-oic acid

  • Molecular FormulaC28H44O8
  • Average mass508.644 Da
  • Monoisotopic mass508.303619 Da
  • ChemSpider ID21166993

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5β,7α,12β)-3-[(3-Carboxypropanoyl)oxy]-7,12-dihydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,7α,12β)-3-[(3-Carboxypropanoyl)oxy]-7,12-dihydroxycholan-24-säure [German] [ACD/IUPAC Name]
303-227-6 [EINECS]
94159-47-4 [RN]
Acide (3α,5β,7α,12β)-3-[(3-carboxypropanoyl)oxy]-7,12-dihydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3α,5β,7α,12β)-7,12,24-trihydroxy-24-oxocholan-3-yl] ester [ACD/Index Name]
(3α,5β,7α,12β)-3-(3-carboxy-1-oxopropoxy)-7,12-dihydroxycholan-24-oic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 687.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.3±6.0 kJ/mol
Flash Point: 222.3±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 131.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.86
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 403.8±5.0 cm3

Click to predict properties on the Chemicalize site


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