ChemSpider 2D Image | Methyl N-(4-oxo-4-{[(17beta)-3-oxoandrost-4-en-17-yl]oxy}butanoyl)histidinate | C30H41N3O6

Methyl N-(4-oxo-4-{[(17β)-3-oxoandrost-4-en-17-yl]oxy}butanoyl)histidinate

  • Molecular FormulaC30H41N3O6
  • Average mass539.663 Da
  • Monoisotopic mass539.299561 Da
  • ChemSpider ID17468275

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

Histidine, N-[1,4-dioxo-4-[[(17β)-3-oxoandrost-4-en-17-yl]oxy]butyl]-, methyl ester [ACD/Index Name]
Methyl N-(4-oxo-4-{[(17β)-3-oxoandrost-4-en-17-yl]oxy}butanoyl)histidinate [ACD/IUPAC Name]
Methyl-N-(4-oxo-4-{[(17β)-3-oxoandrost-4-en-17-yl]oxy}butanoyl)histidinat [German] [ACD/IUPAC Name]
N-(4-Oxo-4-{[(17β)-3-oxoandrost-4-én-17-yl]oxy}butanoyl)histidinate de méthyle [French] [ACD/IUPAC 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: 768.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.9±3.0 kJ/mol
    Flash Point: 418.8±32.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 142.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 11.18
    ACD/KOC (pH 5.5): 86.53
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 162.20
    ACD/KOC (pH 7.4): 1255.41
    Polar Surface Area: 127 Å2
    Polarizability: 56.5±0.5 10-24cm3
    Surface Tension: 56.4±5.0 dyne/cm
    Molar Volume: 430.8±5.0 cm3

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