ChemSpider 2D Image | 2-(4-Hydroxyphenyl)ethyl 6-O-{[(2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}-beta-D-glucopyranoside | C31H42O17

2-(4-Hydroxyphenyl)ethyl 6-O-{[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}-β-D-glucopyranoside

  • Molecular FormulaC31H42O17
  • Average mass686.655 Da
  • Monoisotopic mass686.242188 Da
  • ChemSpider ID28425549

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2S,4S,E)-Methyl 3-ethylidene-4-(2-oxo-2-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-2-yl)methoxy)ethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxy
2-(4-Hydroxyphenyl)ethyl 6-O-{[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}-β-D-glucopyranoside [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)ethyl-6-O-{[(2S,3E,4S)-3-ethyliden-2-(β-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}-β-D-glucopyranosid [German] [ACD/IUPAC Name]
39011-92-2 [RN]
6-O-{2-[(2S,3E,4S)-3-Éthylidène-2-(β-D-glucopyranosyloxy)-5-(méthoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acétyl}-β-D-glucopyranoside de 2-(4-hydroxyphényl)éthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl, 6-[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetate] [ACD/Index Name]
(2S,4S,E)-Methyl 3-ethylidene-4-(2-oxo-2-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-2-yl)methoxy)ethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate
(8Z)-Nuzhenide
[39011-92-2] [RN]
449733-84-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 893.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 136.1±3.0 kJ/mol
    Flash Point: 282.0±27.8 °C
    Index of Refraction: 1.636
    Molar Refractivity: 160.2±0.4 cm3
    #H bond acceptors: 17
    #H bond donors: 8
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 3
    ACD/LogP: -0.31
    ACD/LogD (pH 5.5): -0.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.59
    ACD/LogD (pH 7.4): -0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.57
    Polar Surface Area: 261 Å2
    Polarizability: 63.5±0.5 10-24cm3
    Surface Tension: 82.5±5.0 dyne/cm
    Molar Volume: 447.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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