ChemSpider 2D Image | (8R,9S,13S,14S)-16-Bromo-13-ethyl-3-methoxy-6,7,8,9,11,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]dioxolane] | C22H29BrO3

(8R,9S,13S,14S)-16-Bromo-13-ethyl-3-methoxy-6,7,8,9,11,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]dioxolane]

  • Molecular FormulaC22H29BrO3
  • Average mass421.368 Da
  • Monoisotopic mass420.130005 Da
  • ChemSpider ID48063725

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(8R,9S,13S,14S)-16-Bromo-13-ethyl-3-methoxy-6,7,8,9,11,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]dioxolane] [ACD/IUPAC Name]
Spiro[17H-cyclopenta[a]phenanthrene-17,2'-[1,3]dioxolane], 16-bromo-13-ethyl-6,7,8,9,11,12,13,14,15,16-decahydro-3-methoxy-, (8R,9S,13S,14S)- [ACD/Index Name]
(8'R,9'S,13'S,14'S)-16'-Bromo-13'-ethyl-3'-methoxyspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
16-Bromo-13-ethyl-3-methoxygona-1,3,5(10)-trien-17-one Cyclic 1,2-Ethanediyl Acetal
171035-03-3 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 512.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 214.9±28.6 °C
    Index of Refraction: 1.595
    Molar Refractivity: 105.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3875.76
    ACD/KOC (pH 5.5): 12886.64
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3875.76
    ACD/KOC (pH 7.4): 12886.64
    Polar Surface Area: 28 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 49.0±5.0 dyne/cm
    Molar Volume: 310.5±5.0 cm3

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