ChemSpider 2D Image | (3alpha,5beta,7alpha,8xi)-7-Acetoxy-3-hydroxy-12-oxocholan-24-oic acid | C26H40O6

(3α,5β,7α,8ξ)-7-Acetoxy-3-hydroxy-12-oxocholan-24-oic acid

  • Molecular FormulaC26H40O6
  • Average mass448.592 Da
  • Monoisotopic mass448.282501 Da
  • ChemSpider ID22906538

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3α,5β,7α,8ξ)-7-Acetoxy-3-hydroxy-12-oxocholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,7α,8ξ)-7-Acetoxy-3-hydroxy-12-oxocholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,7α,8ξ)-7-acétoxy-3-hydroxy-12-oxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, (3α,5β,7α,8ξ)- [ACD/Index Name]
4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetoxy-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 587.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 100.7±6.0 kJ/mol
    Flash Point: 191.1±23.6 °C
    Index of Refraction: 1.546
    Molar Refractivity: 119.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 42.28
    ACD/KOC (pH 5.5): 295.03
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.70
    Polar Surface Area: 101 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 49.7±5.0 dyne/cm
    Molar Volume: 376.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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