ChemSpider 2D Image | (8S,11R,13S,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(1E)-1-propen-1-yl]-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one | C29H37NO2

(8S,11R,13S,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(1E)-1-propen-1-yl]-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

  • Molecular FormulaC29H37NO2
  • Average mass431.610 Da
  • Monoisotopic mass431.282440 Da
  • ChemSpider ID28638791

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(8S,11R,13S,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(1E)-1-propen-1-yl]-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(1E)-1-propen-1-yl]-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-[4-(Diméthylamino)phényl]-17-hydroxy-13-méthyl-17-[(1E)-1-propén-1-yl]-1,2,6,7,8,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-[(1E)-1-propen-1-yl]-, (11β,17α)- [ACD/Index Name]
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(E)-prop-1-enyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Aglepristone [Wiki]
MFCD00865641 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 613.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 324.9±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 129.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 4986.72
    ACD/KOC (pH 5.5): 12821.51
    ACD/LogD (pH 7.4): 5.54
    ACD/BCF (pH 7.4): 9466.95
    ACD/KOC (pH 7.4): 24340.78
    Polar Surface Area: 41 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 50.5±5.0 dyne/cm
    Molar Volume: 372.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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