ChemSpider 2D Image | (3beta,5beta)-3-[(3-Carboxypropanoyl)oxy]-12,14-dihydroxycard-20(22)-enolide | C27H38O8

(3β,5β)-3-[(3-Carboxypropanoyl)oxy]-12,14-dihydroxycard-20(22)-enolide

  • Molecular FormulaC27H38O8
  • Average mass490.586 Da
  • Monoisotopic mass490.256653 Da
  • ChemSpider ID29766316

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3β,5β)-3-[(3-Carboxypropanoyl)oxy]-12,14-dihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β)-3-[(3-Carboxypropanoyl)oxy]-12,14-dihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β)-3-[(3-Carboxypropanoyl)oxy]-12,14-dihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-(3-carboxy-1-oxopropoxy)-12,14-dihydroxy-, (3β,5β)- [ACD/Index Name]
4-(((3S,5R,8R,9S,10S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-4-oxobutanoic acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 695.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.0 mmHg at 25°C
    Enthalpy of Vaporization: 116.4±6.0 kJ/mol
    Flash Point: 230.4±25.0 °C
    Index of Refraction: 1.591
    Molar Refractivity: 124.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 1.18
    ACD/KOC (pH 5.5): 18.72
    ACD/LogD (pH 7.4): -1.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 130 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 60.9±5.0 dyne/cm
    Molar Volume: 369.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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