ChemSpider 2D Image | (3beta,5beta,11alpha)-3-[(7-Carboxyheptanoyl)oxy]-11,14-dihydroxy-12-oxobufa-20,22-dienolide | C32H44O9

(3β,5β,11α)-3-[(7-Carboxyheptanoyl)oxy]-11,14-dihydroxy-12-oxobufa-20,22-dienolide

  • Molecular FormulaC32H44O9
  • Average mass572.686 Da
  • Monoisotopic mass572.298523 Da
  • ChemSpider ID72975907

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5β,11α)-3-[(7-Carboxyheptanoyl)oxy]-11,14-dihydroxy-12-oxobufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,11α)-3-[(7-Carboxyheptanoyl)oxy]-11,14-dihydroxy-12-oxobufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,11α)-3-[(7-Carboxyheptanoyl)oxy]-11,14-dihydroxy-12-oxobufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 3-[(7-carboxy-1-oxoheptyl)oxy]-11,14-dihydroxy-12-oxo-, (3β,5β,11α)- [ACD/Index Name]
30219-16-0 [RN]
8-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoic acid
Arenobufagin 3-hemisuberate
MFCD28964239

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 754.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.7 mmHg at 25°C
    Enthalpy of Vaporization: 125.4±6.0 kJ/mol
    Flash Point: 239.9±26.4 °C
    Index of Refraction: 1.588
    Molar Refractivity: 148.1±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 22.90
    ACD/KOC (pH 5.5): 192.80
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.08
    Polar Surface Area: 147 Å2
    Polarizability: 58.7±0.5 10-24cm3
    Surface Tension: 60.2±5.0 dyne/cm
    Molar Volume: 439.8±5.0 cm3

    Click to predict properties on the Chemicalize site


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