ChemSpider 2D Image | (3beta)-3-{[4-O-(beta-D-Glucopyranosyl)-beta-D-xylopyranosyl]oxy}-23-hydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid | C42H66O15

(3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-23-hydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid

  • Molecular FormulaC42H66O15
  • Average mass810.964 Da
  • Monoisotopic mass810.440186 Da
  • ChemSpider ID8899432

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-23-hydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-{[4-O-(β-D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-23-hydroxy-30-methoxy-30-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
65931-92-2 [RN]
Acide (3β)-3-{[4-O-(β-D-glucopyranosyl)-β-D-xylopyranosyl]oxy}-23-hydroxy-30-méthoxy-30-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-ene-28,30-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-23-hydroxy-, 30-methyl ester, (3β)- [ACD/Index Name]
(2S,4aR,6aR,6aS,6bR,8aR,9R,10S,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-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
[65931-92-2] [RN]
Esculentoside C
esculentosideC
MFCD11111464

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 908.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 150.0±6.0 kJ/mol
    Flash Point: 266.8±27.8 °C
    Index of Refraction: 1.611
    Molar Refractivity: 202.9±0.4 cm3
    #H bond acceptors: 15
    #H bond donors: 8
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 3
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 27.32
    ACD/KOC (pH 5.5): 177.94
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.84
    Polar Surface Area: 242 Å2
    Polarizability: 80.4±0.5 10-24cm3
    Surface Tension: 69.8±5.0 dyne/cm
    Molar Volume: 584.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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