ChemSpider 2D Image | N-(4-{[(11beta)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)alanine | C28H37NO9

N-(4-{[(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)alanine

  • Molecular FormulaC28H37NO9
  • Average mass531.595 Da
  • Monoisotopic mass531.246826 Da
  • ChemSpider ID17468588

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

Butanoic acid, 4-[(1-carboxyethyl)amino]-4-oxo-, 1-[(11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl] ester [ACD/Index Name]
N-(4-{[(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)alanin [German] [ACD/IUPAC Name]
N-(4-{[(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoyl)alanine [ACD/IUPAC Name]
N-(4-{[(11β)-11,17-Dihydroxy-3,20-dioxoprégna-1,4-dién-21-yl]oxy}-4-oxobutanoyl)alanine [French] [ACD/IUPAC Name]
2-(4-(2-((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanamido)propanoic acid

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 802.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.4 mmHg at 25°C
    Enthalpy of Vaporization: 132.8±6.0 kJ/mol
    Flash Point: 438.9±34.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 133.6±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): -0.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 167 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 64.2±5.0 dyne/cm
    Molar Volume: 392.0±5.0 cm3

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