ChemSpider 2D Image | (2R)-5-Acetoxy-1-oxo-2-pentanyl (3alpha,5beta,8xi,12alpha,14xi)-3,7,12-trihydroxycholan-24-oate | C31H50O8

(2R)-5-Acetoxy-1-oxo-2-pentanyl (3α,5β,8ξ,12α,14ξ)-3,7,12-trihydroxycholan-24-oate

  • Molecular FormulaC31H50O8
  • Average mass550.724 Da
  • Monoisotopic mass550.350586 Da
  • ChemSpider ID20574987

  • defined stereocentres - 9 of 12 defined stereocentres

More details:

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

(2R)-5-Acetoxy-1-oxo-2-pentanyl (3α,5β,8ξ,12α,14ξ)-3,7,12-trihydroxycholan-24-oate [ACD/IUPAC Name]
(2R)-5-Acetoxy-1-oxo-2-pentanyl-(3α,5β,8ξ,12α,14ξ)-3,7,12-trihydroxycholan-24-oat [German] [ACD/IUPAC Name]
(3α,5β,8ξ,12α,14ξ)-3,7,12-Trihydroxycholan-24-oate de (2R)-5-acétoxy-1-oxo-2-pentanyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,7,12-trihydroxy-, (1R)-4-(acetyloxy)-1-formylbutyl ester, (3α,5β,8ξ,12α,14ξ)- [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: 674.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.3±6.0 kJ/mol
Flash Point: 209.5±25.0 °C
Index of Refraction: 1.532
Molar Refractivity: 145.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.75
ACD/KOC (pH 5.5): 1314.70
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.75
ACD/KOC (pH 7.4): 1314.70
Polar Surface Area: 130 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 470.4±3.0 cm3

Click to predict properties on the Chemicalize site


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