ChemSpider 2D Image | (3beta,9beta,14xi)-3-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide | C30H44O9

(3β,9β,14ξ)-3-[(2,6-Dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide

  • Molecular FormulaC30H44O9
  • Average mass548.665 Da
  • Monoisotopic mass548.298523 Da
  • ChemSpider ID17460127

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(3β,9β,14ξ)-3-[(2,6-Dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide [ACD/IUPAC Name]
(3β,9β,14ξ)-3-[(2,6-Didesoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,9β,14ξ)-3-[(2,6-Didésoxy-3-O-méthyl-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[(2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3β,9β,14ξ)- [ACD/Index Name]
(3S,8R,9R,10S,13R,17R)-5,14-dihydroxy-3-(((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-1
(3S,8R,9R,10S,13R,17R)-5,14-Dihydroxy-3-((2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-tetrahydro-pyran-2-yloxy)-13-methyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthrene-10-carbaldehyde
(3S,8R,9R,10S,13R,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 722.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.3 mmHg at 25°C
    Enthalpy of Vaporization: 120.5±6.0 kJ/mol
    Flash Point: 232.7±26.4 °C
    Index of Refraction: 1.590
    Molar Refractivity: 140.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 0.27
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 2.23
    ACD/KOC (pH 5.5): 61.72
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.23
    ACD/KOC (pH 7.4): 61.72
    Polar Surface Area: 132 Å2
    Polarizability: 55.6±0.5 10-24cm3
    Surface Tension: 59.4±5.0 dyne/cm
    Molar Volume: 415.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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