ChemSpider 2D Image | 1-O-{(3beta)-3-[(6-Deoxy-beta-D-glucopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl}-beta-D-glucopyranose | C42H66O14

1-O-{(3β)-3-[(6-Deoxy-β-D-glucopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl}-β-D-glucopyranose

  • Molecular FormulaC42H66O14
  • Average mass794.965 Da
  • Monoisotopic mass794.445251 Da
  • ChemSpider ID23339856

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

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

1-O-{(3β)-3-[(6-Deoxy-β-D-glucopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl}-β-D-glucopyranose [ACD/IUPAC Name]
1-O-{(3β)-3-[(6-Desoxy-β-D-glucopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl}-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-{(3β)-3-[(6-Désoxy-β-D-glucopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-én-28-yl}-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3β)-3-[(6-deoxy-β-D-glucopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl]- [ACD/Index Name]
(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6b,9,9,12a-hexamethyl-4a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)carbonyl)-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-6a-carboxylic acid
[124727-10-2] [RN]
124727-10-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL490450/
MFCD20274895
QUINOVIC ACID 3-O-(6-DEOXY-B-D-GLUCOPYRANOSIDE) 28-O-B-D-GLUCOPYRANOSYL ESTER
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 875.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 144.6±6.0 kJ/mol
    Flash Point: 256.4±27.8 °C
    Index of Refraction: 1.610
    Molar Refractivity: 201.1±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 8
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 4
    ACD/LogP: 7.08
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 345.05
    ACD/KOC (pH 5.5): 967.77
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 5.80
    ACD/KOC (pH 7.4): 16.27
    Polar Surface Area: 233 Å2
    Polarizability: 79.7±0.5 10-24cm3
    Surface Tension: 68.2±5.0 dyne/cm
    Molar Volume: 580.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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