ChemSpider 2D Image | esculentoside A | C42H66O16

esculentoside A

  • Molecular FormulaC42H66O16
  • Average mass826.964 Da
  • Monoisotopic mass826.435059 Da
  • ChemSpider ID30783354

  • 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-30-methoxy-30-oxoolean-12-en-29-oic acid [ACD/IUPAC Name]
(2β,3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-30-oxoolean-12-en-29-säure [German] [ACD/IUPAC Name]
65497-07-6 [RN]
Acide (2β,3β)-3-{[4-O-(β-D-glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-méthoxy-30-oxooléan-12-én-29-oïque [French] [ACD/IUPAC Name]
esculentoside A
Olean-12-ene-29,30-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 30-methyl ester, (2β,3β)- [ACD/Index Name]
[65497-07-6] [RN]
4-O-(2,23,28-Trihydroxy-29-methoxy-28,29-dioxoolean-12-en-3-yl)pentopyranosyl hexopyranoside [ACD/IUPAC Name]
ESCULENTOSIDE
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: 935.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 154.5±6.0 kJ/mol
    Flash Point: 275.1±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: 3.01
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 1.03
    ACD/KOC (pH 5.5): 9.60
    ACD/LogD (pH 7.4): -0.57
    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

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