ChemSpider 2D Image | (5R,5aS,8aR,9R)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5a,8,8a,9-tetrahydro-5H-isobenzofurano[6,5-f][1,3]benzodioxol-6-one | C27H30O13

(5R,5aS,8aR,9R)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5a,8,8a,9-tetrahydro-5H-isobenzofurano[6,5-f][1,3]benzodioxol-6-one

  • Molecular FormulaC27H30O13
  • Average mass562.519 Da
  • Monoisotopic mass562.168640 Da
  • ChemSpider ID9019602

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(5R,5aR,8aS,9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de (5R,5aR,8aS,9R)-9-(4-hydroxy-3,5-diméthoxyphényl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-5-yle [French] [ACD/IUPAC Name]
(5R,5aR,8aS,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
4-demethyl-picropodophyllin, β-d-glucopyranoside
7598-48-3 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 808.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 123.2±3.0 kJ/mol
    Flash Point: 270.4±27.8 °C
    Index of Refraction: 1.689
    Molar Refractivity: 132.5±0.4 cm3
    #H bond acceptors: 13
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 3
    ACD/LogP: -1.54
    ACD/LogD (pH 5.5): -0.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.20
    ACD/LogD (pH 7.4): -0.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.17
    Polar Surface Area: 183 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 88.3±5.0 dyne/cm
    Molar Volume: 347.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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