ChemSpider 2D Image | (3alpha,5beta)-3-[(3-Carboxypropanoyl)oxy]cholan-24-oic acid | C28H44O6

(3α,5β)-3-[(3-Carboxypropanoyl)oxy]cholan-24-oic acid

  • Molecular FormulaC28H44O6
  • Average mass476.645 Da
  • Monoisotopic mass476.313782 Da
  • ChemSpider ID26336230

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,5β)-3-[(3-Carboxypropanoyl)oxy]cholan-24-oic acid [ACD/IUPAC Name]
(3α,5β)-3-[(3-Carboxypropanoyl)oxy]cholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β)-3-[(3-carboxypropanoyl)oxy]cholan-24-oïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3α,5β)-24-hydroxy-24-oxocholan-3-yl] ester [ACD/Index Name]
4-[3-(3-carboxypropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
5β-CHOLAN-24-OIC ACID-3α-OL HEMISUCCINATE
87826-99-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 198.5±18.1 °C
Index of Refraction: 1.543
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 220.76
ACD/KOC (pH 5.5): 465.81
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 408.1±5.0 cm3

Click to predict properties on the Chemicalize site


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