ChemSpider 2D Image | 4-{[(4-{[(11beta)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]methyl}cyclohexanecarboxylic acid | C33H47NO9

4-{[(4-{[(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]methyl}cyclohexanecarboxylic acid

  • Molecular FormulaC33H47NO9
  • Average mass601.728 Da
  • Monoisotopic mass601.325073 Da
  • ChemSpider ID17467269

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

4-{[(4-{[(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]methyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
4-{[(4-{[(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoyl)amino]methyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 4-{[(4-{[(11β)-11,17-dihydroxy-3,20-dioxoprégn-4-én-21-yl]oxy}-4-oxobutanoyl)amino]méthyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[[4-[[(11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy]-1,4-dioxobutyl]amino]methyl]- [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: 842.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 139.3±6.0 kJ/mol
    Flash Point: 463.4±34.3 °C
    Index of Refraction: 1.587
    Molar Refractivity: 154.8±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 18.93
    ACD/KOC (pH 5.5): 174.41
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.83
    Polar Surface Area: 167 Å2
    Polarizability: 61.4±0.5 10-24cm3
    Surface Tension: 61.6±5.0 dyne/cm
    Molar Volume: 460.7±5.0 cm3

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