ChemSpider 2D Image | 4-({4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3-phenylbutanoic acid | C35H45NO8

4-({4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3-phenylbutanoic acid

  • Molecular FormulaC35H45NO8
  • Average mass607.734 Da
  • Monoisotopic mass607.314514 Da
  • ChemSpider ID17468243

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

4-({4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3-phenylbutanoic acid [ACD/IUPAC Name]
4-({4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3-phenylbutansäure [German] [ACD/IUPAC Name]
Acide 4-({4-[(17-hydroxy-3,20-dioxoprégn-4-én-21-yl)oxy]-4-oxobutanoyl}amino)-3-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[[4-[(17-hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-1,4-dioxobutyl]amino]methyl]- [ACD/Index Name]
1029698-12-1 [RN]
4-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylbutanoic acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 832.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 126.8±3.0 kJ/mol
    Flash Point: 457.1±34.3 °C
    Index of Refraction: 1.596
    Molar Refractivity: 161.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 49.59
    ACD/KOC (pH 5.5): 276.72
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.39
    Polar Surface Area: 147 Å2
    Polarizability: 64.0±0.5 10-24cm3
    Surface Tension: 59.8±5.0 dyne/cm
    Molar Volume: 475.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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