ChemSpider 2D Image | 17-Hydroxy-3,20-dioxopregn-4-en-21-yl stearate | C39H64O5

17-Hydroxy-3,20-dioxopregn-4-en-21-yl stearate

  • Molecular FormulaC39H64O5
  • Average mass612.922 Da
  • Monoisotopic mass612.475403 Da
  • ChemSpider ID17468520

  • 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 stearate [ACD/IUPAC Name]
17-Hydroxy-3,20-dioxopregn-4-en-21-ylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, 17-hydroxy-3,20-dioxopregn-4-en-21-yl ester [ACD/Index Name]
Stéarate de 17-hydroxy-3,20-dioxoprégn-4-én-21-yle [French] [ACD/IUPAC 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] octadecanoate
1096160-64-3 [RN]
2-((8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl stearate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 696.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.0 mmHg at 25°C
    Enthalpy of Vaporization: 116.7±6.0 kJ/mol
    Flash Point: 202.9±25.0 °C
    Index of Refraction: 1.526
    Molar Refractivity: 177.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 20
    #Rule of 5 Violations: 2
    ACD/LogP: 12.33
    ACD/LogD (pH 5.5): 11.09
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 10000000.00
    ACD/LogD (pH 7.4): 11.09
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 10000000.00
    Polar Surface Area: 81 Å2
    Polarizability: 70.5±0.5 10-24cm3
    Surface Tension: 44.4±5.0 dyne/cm
    Molar Volume: 578.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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