ChemSpider 2D Image | (3beta,5xi,6alpha,9beta,16beta,24R)-6,16,25-Trihydroxy-20,24-epoxy-9,19-cyclolanostan-3-yl beta-D-glucopyranoside | C36H60O10

(3β,5ξ,6α,9β,16β,24R)-6,16,25-Trihydroxy-20,24-epoxy-9,19-cyclolanostan-3-yl β-D-glucopyranoside

  • Molecular FormulaC36H60O10
  • Average mass652.856 Da
  • Monoisotopic mass652.418640 Da
  • ChemSpider ID17472683

  • defined stereocentres - 16 of 17 defined stereocentres

More details:

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

(3β,5ξ,6α,9β,16β,24R)-6,16,25-Trihydroxy-20,24-epoxy-9,19-cyclolanostan-3-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3β,5ξ,6α,9β,16β,24R)-6,16,25-Trihydroxy-20,24-epoxy-9,19-cyclolanostan-3-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de (3β,5ξ,6α,9β,16β,24R)-6,16,25-trihydroxy-20,24-époxy-9,19-cyclolanostan-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (3β,5ξ,6α,9β,16β,24R)-20,24-epoxy-6,16,25-trihydroxy-9,19-cyclolanostan-3-yl [ACD/Index Name]
(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triolNA
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL393053/

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 783.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.1 mmHg at 25°C
    Enthalpy of Vaporization: 129.8±6.0 kJ/mol
    Flash Point: 427.3±32.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 170.2±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 7
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 3
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.79
    ACD/KOC (pH 5.5): 250.80
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.78
    ACD/KOC (pH 7.4): 250.80
    Polar Surface Area: 169 Å2
    Polarizability: 67.5±0.5 10-24cm3
    Surface Tension: 64.3±5.0 dyne/cm
    Molar Volume: 492.9±5.0 cm3

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