ChemSpider 2D Image | (2beta,3beta)-3-{[4-O-(beta-D-Glucopyranosyl)-beta-D-xylopyranosyl]oxy}-2,23-dihydroxy-29-methoxy-29-oxoolean-12-en-28-oic acid | C42H66O16

(2β,3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-29-methoxy-29-oxoolean-12-en-28-oic acid

  • Molecular FormulaC42H66O16
  • Average mass826.964 Da
  • Monoisotopic mass826.435059 Da
  • ChemSpider ID19980930

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

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

(2β,3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-29-methoxy-29-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(2β,3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-29-methoxy-29-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2β,3β)-3-{[4-O-(β-D-glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-29-méthoxy-29-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-ene-28,29-dioic acid, 3-((4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy)-2,23-dihydroxy-, 29-methyl ester, (2β,3β,4α,20β)-
Olean-12-ene-28,29-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 29-methyl ester, (2β,3β)- [ACD/Index Name]
(2R,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-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
65497-07-6 [RN]
esculentoside A
MFCD27980582

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 936.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 154.6±6.0 kJ/mol
    Flash Point: 275.3±27.8 °C
    Index of Refraction: 1.620
    Molar Refractivity: 204.4±0.4 cm3
    #H bond acceptors: 16
    #H bond donors: 9
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 3
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 5.63
    ACD/KOC (pH 5.5): 56.92
    ACD/LogD (pH 7.4): -0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 262 Å2
    Polarizability: 81.0±0.5 10-24cm3
    Surface Tension: 73.5±5.0 dyne/cm
    Molar Volume: 582.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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