ChemSpider 2D Image | Bufalin | C24H34O4

Bufalin

  • Molecular FormulaC24H34O4
  • Average mass386.524 Da
  • Monoisotopic mass386.245697 Da
  • ChemSpider ID24534043
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β,5β,14α,17α)-3,14-Dihydroxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,14α,17α)-3,14-Dihydroxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,14α,17α)-3,14-Dihydroxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 3,14-dihydroxy-, (3β,5β,14α,17α)- [ACD/Index Name]
Bufalin
5-[(3S,5R,8R,9S,10S,13R,14R,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
5β,20(22)-Bufadienolide-3β,14-diol
EI2962500
MFCD00056525 [MDL number]
蟾毒灵(bufalin) [Chinese]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 556.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±6.0 kJ/mol
    Flash Point: 189.0±23.6 °C
    Index of Refraction: 1.594
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.00
    ACD/KOC (pH 5.5): 966.92
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.00
    ACD/KOC (pH 7.4): 966.92
    Polar Surface Area: 67 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 315.1±3.0 cm3

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