ChemSpider 2D Image | N-{4-[(17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}alanine | C28H37NO9

N-{4-[(17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}alanine

  • Molecular FormulaC28H37NO9
  • Average mass531.595 Da
  • Monoisotopic mass531.246826 Da
  • ChemSpider ID17467426

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

Butanoic acid, 4-[(1-carboxyethyl)amino]-4-oxo-, 1-(17-hydroxy-3,11,20-trioxopregn-4-en-21-yl) ester [ACD/Index Name]
N-{4-[(17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}alanin [German] [ACD/IUPAC Name]
N-{4-[(17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}alanine [ACD/IUPAC Name]
N-{4-[(17-Hydroxy-3,11,20-trioxoprégn-4-én-21-yl)oxy]-4-oxobutanoyl}alanine [French] [ACD/IUPAC Name]
2-(4-(2-((8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-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: 1.3±0.1 g/cm3
    Boiling Point: 799.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.4 mmHg at 25°C
    Enthalpy of Vaporization: 132.4±6.0 kJ/mol
    Flash Point: 437.3±32.9 °C
    Index of Refraction: 1.580
    Molar Refractivity: 132.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): -1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 164 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 397.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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