ChemSpider 2D Image | LICORICESAPONIN A3 | C48H72O21

LICORICESAPONIN A3

  • Molecular FormulaC48H72O21
  • Average mass985.073 Da
  • Monoisotopic mass984.456604 Da
  • ChemSpider ID24649180

  • defined stereocentres - 24 of 24 defined stereocentres

More details:

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

118325-22-7 [RN]
1-O-[(3β)-3-{[2-O-(β-D-Glucopyranuronosyl)-β-D-glucopyranuronosyl]oxy}-11,30-dioxoolean-12-en-30-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β)-3-{[2-O-(β-D-Glucopyranuronosyl)-β-D-glucopyranuronosyl]oxy}-11,30-dioxoolean-12-en-30-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β)-3-{[2-O-(β-D-Glucopyranuronosyl)-β-D-glucopyranuronosyl]oxy}-11,30-dioxooléan-12-én-30-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
LICORICESAPONIN A3
β-D-Glucopyranose, 1-O-[(3β)-3-[(2-O-β-D-glucopyranuronosyl-β-D-glucopyranuronosyl)oxy]-11,30-dioxoolean-12-en-30-yl]- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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,20β)-29-(β-D-glucopyranosyloxy)-11,29-dioxoolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-

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

88G00OJY89 [DBID]
UNII:88G00OJY89 [DBID]
UNII-88G00OJY89 [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: 1075.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 178.5±6.0 kJ/mol
    Flash Point: 307.0±27.8 °C
    Index of Refraction: 1.636
    Molar Refractivity: 235.1±0.4 cm3
    #H bond acceptors: 21
    #H bond donors: 11
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 3
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): -2.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 346 Å2
    Polarizability: 93.2±0.5 10-24cm3
    Surface Tension: 81.6±5.0 dyne/cm
    Molar Volume: 655.6±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement