ChemSpider 2D Image | 4-[(4-{[(11beta)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)amino]-2-hydroxy-3,3-dimethylbutanoic acid | C31H43NO10

4-[(4-{[(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)amino]-2-hydroxy-3,3-dimethylbutanoic acid

  • Molecular FormulaC31H43NO10
  • Average mass589.674 Da
  • Monoisotopic mass589.288696 Da
  • ChemSpider ID17468703

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

4-[(4-{[(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)amino]-2-hydroxy-3,3-dimethylbutanoic acid [ACD/IUPAC Name]
4-[(4-{[(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)amino]-2-hydroxy-3,3-dimethylbutansäure [German] [ACD/IUPAC Name]
Acide 4-[(4-{[(11β)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yl]oxy}-4-oxobutanoyl)amino]-2-hydroxy-3,3-diméthylbutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[4-[[(11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy]-1,4-dioxobutyl]amino]-2-hydroxy-3,3-dimethyl- [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: 852.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 140.8±6.0 kJ/mol
    Flash Point: 469.2±34.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 149.1±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 5
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 3
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 188 Å2
    Polarizability: 59.1±0.5 10-24cm3
    Surface Tension: 65.0±5.0 dyne/cm
    Molar Volume: 437.7±5.0 cm3

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