ChemSpider 2D Image | LICORICESAPONIN G2 | C42H62O17

LICORICESAPONIN G2

  • Molecular FormulaC42H62O17
  • Average mass838.932 Da
  • Monoisotopic mass838.398682 Da
  • ChemSpider ID34984123

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

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

(3β)-24,30-Dihydroxy-11,30-dioxoolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β)-24,30-Dihydroxy-11,30-dioxoolean-12-en-3-yl-2-O-β-D-glucopyranuronosyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
118441-84-2 [RN]
Acide 2-O-β-D-glucopyranuronosyl-β-D-glucopyranosiduronique de (3β)-24,30-dihydroxy-11,30-dioxooléan-12-én-3-yle [French] [ACD/IUPAC Name]
LICORICESAPONIN G2
Olean-12-en-30-oic acid, 3-[(2-O-β-D-glucopyranuronosyl-β-D-glucopyranuronosyl)oxy]-24-hydroxy-11-oxo-, (3β)- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
β-D-Glucopyranosiduronic acid, (3β,4β,20β)-20-carboxy-23-hydroxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-

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

3TOQ2I088A [DBID]
UNII:3TOQ2I088A [DBID]
UNII-3TOQ2I088A [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 1005.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 166.2±6.0 kJ/mol
    Flash Point: 298.3±27.8 °C
    Index of Refraction: 1.631
    Molar Refractivity: 202.9±0.4 cm3
    #H bond acceptors: 17
    #H bond donors: 9
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 3
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): -3.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 287 Å2
    Polarizability: 80.4±0.5 10-24cm3
    Surface Tension: 78.3±5.0 dyne/cm
    Molar Volume: 569.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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