ChemSpider 2D Image | (11beta)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-oxo-4-[(4-pyridinylmethyl)amino]butanoate | C31H38N2O7

(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-oxo-4-[(4-pyridinylmethyl)amino]butanoate

  • Molecular FormulaC31H38N2O7
  • Average mass550.643 Da
  • Monoisotopic mass550.267883 Da
  • ChemSpider ID17468776

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 4-oxo-4-[(4-pyridinylmethyl)amino]butanoate [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-4-oxo-4-[(4-pyridinylmethyl)amino]butanoat [German] [ACD/IUPAC Name]
4-Oxo-4-[(4-pyridinylméthyl)amino]butanoate de (11β)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[(4-pyridinylmethyl)amino]-, (11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-4-ylmethylamino)butanoate
1029866-19-0 [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: 800.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 122.1±3.0 kJ/mol
    Flash Point: 438.1±34.3 °C
    Index of Refraction: 1.615
    Molar Refractivity: 145.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 17.37
    ACD/KOC (pH 5.5): 241.06
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.27
    ACD/KOC (pH 7.4): 350.68
    Polar Surface Area: 143 Å2
    Polarizability: 57.6±0.5 10-24cm3
    Surface Tension: 64.2±5.0 dyne/cm
    Molar Volume: 416.3±5.0 cm3

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