ChemSpider 2D Image | (3alpha,5beta,6E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic acid | C26H40O4

(3α,5β,6E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic acid

  • Molecular FormulaC26H40O4
  • Average mass416.593 Da
  • Monoisotopic mass416.292664 Da
  • ChemSpider ID35143161

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,5β,6E)-6-Ethyliden-3-hydroxy-7-oxocholan-24-säure [German] [ACD/IUPAC Name]
(3α,5β,6E)-6-Ethylidene-3-hydroxy-7-oxocholan-24-oic acid [ACD/IUPAC Name]
Acide (3α,5β,6E)-6-éthylidène-3-hydroxy-7-oxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 6-ethylidene-3-hydroxy-7-oxo-, (3α,5β,6E)- [ACD/Index Name]
(3α,5β,6e)-6-ethylidene-3-hydroxy-7-oxocholan-24-oic acid
(4R)-4-((3R,5R,10R,13R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta
(E)-3????-hydroxy-6-ethylidene-7-keto-5????-cholan-24-oic acid
(E)-3?-hydroxy-6-ethylidene-7-keto-5?-cholan-24-oic acid
(E)-3��-hydroxy-6-ethylidene-7-keto-5��-cholan-24-oic acid
(e)-3α-hydroxy-6-ethylidene-7-keto-5β-cholan-24-oic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 573.1±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±6.0 kJ/mol
    Flash Point: 314.5±24.7 °C
    Index of Refraction: 1.567
    Molar Refractivity: 119.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 199.73
    ACD/KOC (pH 5.5): 904.49
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 3.19
    ACD/KOC (pH 7.4): 14.44
    Polar Surface Area: 75 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 364.6±3.0 cm3

    Click to predict properties on the Chemicalize site


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