ChemSpider 2D Image | 17-Hydroxy-3,20-dioxopregn-4-en-21-yl 4-{[2-(1H-imidazol-5-yl)ethyl]amino}-4-oxobutanoate | C30H41N3O6

17-Hydroxy-3,20-dioxopregn-4-en-21-yl 4-{[2-(1H-imidazol-5-yl)ethyl]amino}-4-oxobutanoate

  • Molecular FormulaC30H41N3O6
  • Average mass539.663 Da
  • Monoisotopic mass539.299561 Da
  • ChemSpider ID17467314

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

17-Hydroxy-3,20-dioxopregn-4-en-21-yl 4-{[2-(1H-imidazol-5-yl)ethyl]amino}-4-oxobutanoate [ACD/IUPAC Name]
17-Hydroxy-3,20-dioxopregn-4-en-21-yl-4-{[2-(1H-imidazol-5-yl)ethyl]amino}-4-oxobutanoat [German] [ACD/IUPAC Name]
4-{[2-(1H-Imidazol-5-yl)éthyl]amino}-4-oxobutanoate de 17-hydroxy-3,20-dioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2-(1H-imidazol-5-yl)ethyl]amino]-4-oxo-, 17-hydroxy-3,20-dioxopregn-4-en-21-yl ester [ACD/Index Name]
[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-oxoethyl] 4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate
1259370-26-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 816.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 124.5±3.0 kJ/mol
    Flash Point: 447.7±34.3 °C
    Index of Refraction: 1.591
    Molar Refractivity: 142.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.60
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 32.42
    ACD/KOC (pH 7.4): 343.94
    Polar Surface Area: 138 Å2
    Polarizability: 56.4±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 421.2±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement