ChemSpider 2D Image | (3alpha,5beta,12alpha,20E)-24,24-Diphenylchola-20(22),23-diene-3,12-diyl diacetate | C40H50O4

(3α,5β,12α,20E)-24,24-Diphenylchola-20(22),23-diene-3,12-diyl diacetate

  • Molecular FormulaC40H50O4
  • Average mass594.823 Da
  • Monoisotopic mass594.370911 Da
  • ChemSpider ID10118963

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,5β,12α,20E)-24,24-Diphenylchola-20(22),23-dien-3,12-diyl-diacetat [German] [ACD/IUPAC Name]
(3α,5β,12α,20E)-24,24-Diphenylchola-20(22),23-diene-3,12-diyl diacetate [ACD/IUPAC Name]
Chola-20(22),23-diene-3,12-diol, 24,24-diphenyl-, diacetate, (3α,5β,12α,20E)- [ACD/Index Name]
Diacétate de (3α,5β,12α,20E)-24,24-diphénylchola-20(22),23-diène-3,12-diyle [French] [ACD/IUPAC Name]
(3R,5R,8R,9S,10S,12S,13S,14S,17R)-17-((E)-5,5-diphenylpenta-2,4-dien-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diyl diacetate
D20,23-3a,12a-diacetoxy-24,24-diphenylcholadiene

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

ZINC08382419 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 657.5±54.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 321.2±29.6 °C
    Index of Refraction: 1.584
    Molar Refractivity: 175.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 11.35
    ACD/LogD (pH 5.5): 10.12
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 7626624.00
    ACD/LogD (pH 7.4): 10.12
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 7626624.00
    Polar Surface Area: 53 Å2
    Polarizability: 69.7±0.5 10-24cm3
    Surface Tension: 47.3±5.0 dyne/cm
    Molar Volume: 525.6±5.0 cm3

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