ChemSpider 2D Image | Methyl (3alpha,5beta,6E)-6-ethylidene-3-hydroxy-7-oxocholan-24-oate | C27H42O4

Methyl (3α,5β,6E)-6-ethylidene-3-hydroxy-7-oxocholan-24-oate

  • Molecular FormulaC27H42O4
  • Average mass430.620 Da
  • Monoisotopic mass430.308319 Da
  • ChemSpider ID34983281

  • 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-Éthylidène-3-hydroxy-7-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
1516887-31-2 [RN]
Cholan-24-oic acid, 6-ethylidene-3-hydroxy-7-oxo-, methyl ester, (3α,5β,6E)- [ACD/Index Name]
Methyl (3α,5β,6E)-6-ethylidene-3-hydroxy-7-oxocholan-24-oate [ACD/IUPAC Name]
methyl (4R)-4-[(1R,3aS,3bS,5E,5aR,7R,9aR,9bS,11aR)-5-ethylidene-7-hydroxy-9a,11a-dimethyl-4-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Methyl-(3α,5β,6E)-6-ethyliden-3-hydroxy-7-oxocholan-24-oat [German] [ACD/IUPAC Name]
(R)-Methyl 4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
(R)-Methyl 4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
methyl (R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
MFCD28411243

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 534.3±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±6.0 kJ/mol
    Flash Point: 169.3±21.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 123.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6686.21
    ACD/KOC (pH 5.5): 19039.50
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6686.21
    ACD/KOC (pH 7.4): 19039.50
    Polar Surface Area: 64 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 389.9±3.0 cm3

    Click to predict properties on the Chemicalize site


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