ChemSpider 2D Image | 1-O-[(2beta,3beta)-3-{[4-O-(beta-D-Glucopyranosyl)-beta-D-xylopyranosyl]oxy}-2,24-dihydroxy-29-methoxy-28,29-dioxoolean-12-en-28-yl]-beta-D-glucopyranose | C48H76O21

1-O-[(2β,3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,24-dihydroxy-29-methoxy-28,29-dioxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC48H76O21
  • Average mass989.104 Da
  • Monoisotopic mass988.487915 Da
  • ChemSpider ID57620912

  • defined stereocentres - 25 of 25 defined stereocentres

More details:

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

1-O-[(2β,3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,24-dihydroxy-29-methoxy-28,29-dioxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(2β,3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,24-dihydroxy-29-methoxy-28,29-dioxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(2β,3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,24-dihydroxy-29-méthoxy-28,29-dioxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
66656-92-6 [RN]
β-D-Glucopyranose, 1-O-[(2β,3β)-3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,24-dihydroxy-29-methoxy-28,29-dioxoolean-12-en-28-yl]- [ACD/Index Name]
(2?,?3?,?4?,?20?)?-3-?[(4-?O-??-?D-?glucopyranosyl-??-?D-?xylopyranosyl)?oxy]?-?2,?23-?dihydroxy-Olean-?12-?ene-?28,?29-?dioic acid 28-??-?D-?glucopyranosyl 29-?methyl ester
2-O-Methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
Esculentoside H
MFCD29049459

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 1042.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 172.7±6.0 kJ/mol
    Flash Point: 295.3±27.8 °C
    Index of Refraction: 1.635
    Molar Refractivity: 238.1±0.4 cm3
    #H bond acceptors: 21
    #H bond donors: 12
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 3
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.76
    ACD/KOC (pH 5.5): 121.79
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.76
    ACD/KOC (pH 7.4): 121.79
    Polar Surface Area: 342 Å2
    Polarizability: 94.4±0.5 10-24cm3
    Surface Tension: 81.2±5.0 dyne/cm
    Molar Volume: 665.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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