ChemSpider 2D Image | (3E,8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-(hydroxyimino)(2,2,4,6,6,10-~2~H_6_)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name) | C21H23D6NO2

(3E,8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-(hydroxyimino)(2,2,4,6,6,10-2H6)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name)

  • Molecular FormulaC21H23D6NO2
  • Average mass333.497 Da
  • Monoisotopic mass333.257477 Da
  • ChemSpider ID73986490

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3E,8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-(hydroxyimino)(2,2,4,6,6,10-2H6)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name) [ACD/IUPAC Name]
(3E,8R,9S,10R,13S,14S,17R)-13-Éthyl-17-éthynyl-3-(hydroxyimino)(2,2,4,6,6,10-2H6)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-ol (non-preferred name) [French] [ACD/IUPAC Name]
(3E,8R,9S,10R,13S,14S,17R)-17-Ethinyl-13-ethyl-3-(hydroxyimino)(2,2,4,6,6,10-2H6)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name) [German] [ACD/IUPAC Name]
1263184-13-9 [RN]
17-desacetyl norgestimate-d6 (major)
MFCD11977858

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±6.0 kJ/mol
    Flash Point: 327.1±18.0 °C
    Index of Refraction: 1.633
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 724.33
    ACD/KOC (pH 5.5): 3879.22
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 724.32
    ACD/KOC (pH 7.4): 3879.16
    Polar Surface Area: 53 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 264.8±7.0 cm3

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