ChemSpider 2D Image | Agnuside | C22H26O11

Agnuside

  • Molecular FormulaC22H26O11
  • Average mass466.435 Da
  • Monoisotopic mass466.147522 Da
  • ChemSpider ID27473584

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[(1R,4aS,5R,7aR)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate [ACD/IUPAC Name]
[(1R,4aS,5R,7aR)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de [(1R,4aS,5R,7aR)-1-(β-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tétrahydrocyclopenta[c]pyran-7-yl]méthyle [French] [ACD/IUPAC Name]
Agnuside [Wiki]
Benzoic acid, 4-hydroxy-, [(1R,4aS,5R,7aR)-1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxycyclopenta[c]pyran-7-yl]methyl ester [ACD/Index Name]
((1s,4ar,5s,7as)-5-hydroxy-1-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl)methyl 4-hydroxybenzoate
[(1R,4aS,5R,7aR)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
[11027-63-7] [RN]
AGNUSIDE with HPLC
MFCD00210471

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 785.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 119.9±3.0 kJ/mol
    Flash Point: 273.5±26.4 °C
    Index of Refraction: 1.681
    Molar Refractivity: 110.4±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: -1.24
    ACD/LogD (pH 5.5): -0.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.76
    ACD/LogD (pH 7.4): -0.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.27
    Polar Surface Area: 175 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 88.9±5.0 dyne/cm
    Molar Volume: 291.9±5.0 cm3

    Click to predict properties on the Chemicalize site


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