ChemSpider 2D Image | (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-2-Acetoxy-1-cyano-1-hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate | C26H39NO5

(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-2-Acetoxy-1-cyano-1-hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

  • Molecular FormulaC26H39NO5
  • Average mass445.592 Da
  • Monoisotopic mass445.282837 Da
  • ChemSpider ID22906527

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-2-Acetoxy-1-cyan-1-hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl-acetat [German] [ACD/IUPAC Name]
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-2-Acetoxy-1-cyano-1-hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate [ACD/IUPAC Name]
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-2-Acetoxy-1-cyano-1-hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate (non-preferred name)
Acétate de (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-2-acétoxy-1-cyano-1-hydroxyéthyl]-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-3-yle [French] [ACD/IUPAC Name]
(3S,5S,8R,9S,10S,13S,14S,17S)-17-(2-acetoxy-1-cyano-1-hydroxyethyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
[2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-cyano-2-hydroxyethyl] acetate
17-[2-(acetyloxy)-1-cyano-1-hydroxyethyl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 579.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±6.0 kJ/mol
    Flash Point: 304.0±25.9 °C
    Index of Refraction: 1.539
    Molar Refractivity: 119.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4642.50
    ACD/KOC (pH 5.5): 14663.94
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4633.47
    ACD/KOC (pH 7.4): 14635.44
    Polar Surface Area: 97 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 48.9±5.0 dyne/cm
    Molar Volume: 381.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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