ChemSpider 2D Image | 1-O-[(3beta)-3,19,23-Trihydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose | C36H58O10

1-O-[(3β)-3,19,23-Trihydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC36H58O10
  • Average mass650.840 Da
  • Monoisotopic mass650.403015 Da
  • ChemSpider ID24714057

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

1-O-[(3β)-3,19,23-Trihydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β)-3,19,23-Trihydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β)-3,19,23-Trihydroxy-28-oxours-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
42719-32-4 [RN]
β-D-Glucopyranose, 1-O-[(3β)-3,19,23-trihydroxy-28-oxours-12-en-28-yl]- [ACD/Index Name]
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
[42719-32-4] [RN]
3,9,23-Trihydroxy-12-ursen-28-oic acid Glycopyranosyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL508539/
MFCD01632712
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 760.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.8 mmHg at 25°C
    Enthalpy of Vaporization: 126.3±6.0 kJ/mol
    Flash Point: 230.3±26.4 °C
    Index of Refraction: 1.606
    Molar Refractivity: 170.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 7
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 4
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1669.12
    ACD/KOC (pH 5.5): 7051.07
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1669.10
    ACD/KOC (pH 7.4): 7050.98
    Polar Surface Area: 177 Å2
    Polarizability: 67.5±0.5 10-24cm3
    Surface Tension: 64.8±5.0 dyne/cm
    Molar Volume: 494.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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