ChemSpider 2D Image | 1-{[(3alpha,5beta)-3-Hydroxy-24-oxocholan-24-yl]oxy}-2,5-pyrrolidinedione | C28H43NO5

1-{[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]oxy}-2,5-pyrrolidinedione

  • Molecular FormulaC28H43NO5
  • Average mass473.645 Da
  • Monoisotopic mass473.314117 Da
  • ChemSpider ID98606315
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

1-{[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]oxy}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]oxy}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]oxy}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[[(3α,5β)-3-hydroxy-24-oxocholan-24-yl]oxy]- [ACD/Index Name]
(2,5-dioxopyrrolidin-1-yl) (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
104211-94-1 [RN]
Lithocholic acid 2,5-dioxopyrrolidin-1-yl ester
lithocholyl-N-hydroxysuccinimide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.9±6.0 kJ/mol
Flash Point: 301.5±27.9 °C
Index of Refraction: 1.560
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1404.31
ACD/KOC (pH 5.5): 6230.91
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1404.31
ACD/KOC (pH 7.4): 6230.91
Polar Surface Area: 84 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 398.3±5.0 cm3

Click to predict properties on the Chemicalize site






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