ChemSpider 2D Image | 2-Hydroxy-4-({4-[(17-hydroxy-3,11,20-trioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3,3-dimethylbutanoic acid | C31H43NO10

2-Hydroxy-4-({4-[(17-hydroxy-3,11,20-trioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3,3-dimethylbutanoic acid

  • Molecular FormulaC31H43NO10
  • Average mass589.674 Da
  • Monoisotopic mass589.288696 Da
  • ChemSpider ID17468540

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

2-Hydroxy-4-({4-[(17-hydroxy-3,11,20-trioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3,3-dimethylbutanoic acid [ACD/IUPAC Name]
2-Hydroxy-4-({4-[(17-hydroxy-3,11,20-trioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3,3-dimethylbutansäure [German] [ACD/IUPAC Name]
Acide 2-hydroxy-4-({4-[(17-hydroxy-3,11,20-trioxoprégn-4-én-21-yl)oxy]-4-oxobutanoyl}amino)-3,3-diméthylbutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-hydroxy-4-[[4-[(17-hydroxy-3,11,20-trioxopregn-4-en-21-yl)oxy]-1,4-dioxobutyl]amino]-3,3-dimethyl- [ACD/Index Name]
1260818-57-2 [RN]
2-hydroxy-4-[[4-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoic 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: 850.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 140.5±6.0 kJ/mol
    Flash Point: 468.1±34.3 °C
    Index of Refraction: 1.581
    Molar Refractivity: 147.7±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): -0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 184 Å2
    Polarizability: 58.6±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 443.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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