ChemSpider 2D Image | Methyl 1-(4-{[(11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)prolinate | C31H43NO9

Methyl 1-(4-{[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)prolinate

  • Molecular FormulaC31H43NO9
  • Average mass573.674 Da
  • Monoisotopic mass573.293762 Da
  • ChemSpider ID17468110

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

1-(4-{[(11β)-11,17-Dihydroxy-3,20-dioxoprégn-4-én-21-yl]oxy}-4-oxobutanoyl)prolinate de méthyle [French] [ACD/IUPAC Name]
Methyl 1-(4-{[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)prolinate [ACD/IUPAC Name]
Methyl-1-(4-{[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)prolinat [German] [ACD/IUPAC Name]
Proline, 1-[4-[[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy]-1,4-dioxobutyl]-, methyl ester [ACD/Index Name]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 758.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.8 mmHg at 25°C
    Enthalpy of Vaporization: 126.1±6.0 kJ/mol
    Flash Point: 412.6±32.9 °C
    Index of Refraction: 1.585
    Molar Refractivity: 146.0±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.93
    ACD/KOC (pH 5.5): 588.20
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.93
    ACD/KOC (pH 7.4): 588.19
    Polar Surface Area: 148 Å2
    Polarizability: 57.9±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 435.6±5.0 cm3

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