ChemSpider 2D Image | Methyl N-(4-{[(11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)phenylalaninate | C35H45NO9

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

  • Molecular FormulaC35H45NO9
  • Average mass623.733 Da
  • Monoisotopic mass623.309448 Da
  • ChemSpider ID17468246

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

Methyl N-(4-{[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)phenylalaninate [ACD/IUPAC Name]
Methyl-N-(4-{[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)phenylalaninat [German] [ACD/IUPAC Name]
N-(4-{[(11β)-11,17-Dihydroxy-3,20-dioxoprégn-4-én-21-yl]oxy}-4-oxobutanoyl)phénylalaninate de méthyle [French] [ACD/IUPAC Name]
Phenylalanine, N-[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: 818.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 124.7±3.0 kJ/mol
    Flash Point: 448.5±34.3 °C
    Index of Refraction: 1.593
    Molar Refractivity: 163.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 363.62
    ACD/KOC (pH 5.5): 2368.74
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 363.62
    ACD/KOC (pH 7.4): 2368.71
    Polar Surface Area: 156 Å2
    Polarizability: 64.7±0.5 10-24cm3
    Surface Tension: 59.8±5.0 dyne/cm
    Molar Volume: 481.5±5.0 cm3

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