ChemSpider 2D Image | (3beta)-3-{[4-O-(beta-D-Glucopyranosyl)-alpha-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid | C41H66O13

(3β)-3-{[4-O-(β-D-Glucopyranosyl)-α-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid

  • Molecular FormulaC41H66O13
  • Average mass766.955 Da
  • Monoisotopic mass766.450317 Da
  • ChemSpider ID9731583

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(3β)-3-{[4-O-(β-D-Glucopyranosyl)-α-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-{[4-O-(β-D-Glucopyranosyl)-α-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β)-3-{[4-O-(β-D-glucopyranosyl)-α-L-arabinopyranosyl]oxy}-23-hydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[(4-O-β-D-glucopyranosyl-α-L-arabinopyranosyl)oxy]-23-hydroxy-, (3β)- [ACD/Index Name]
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
[17233-22-6] [RN]
17233-22-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL466974/
MFCD28124359
Scabioside C

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 881.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 145.6±6.0 kJ/mol
    Flash Point: 260.9±27.8 °C
    Index of Refraction: 1.611
    Molar Refractivity: 196.4±0.4 cm3
    #H bond acceptors: 13
    #H bond donors: 8
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 3
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 433.66
    ACD/KOC (pH 5.5): 1466.30
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 6.83
    ACD/KOC (pH 7.4): 23.09
    Polar Surface Area: 216 Å2
    Polarizability: 77.9±0.5 10-24cm3
    Surface Tension: 67.8±5.0 dyne/cm
    Molar Volume: 566.0±5.0 cm3

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