ChemSpider 2D Image | (3beta,5xi)-30-Hydroxy-11,30-dioxoolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid | C42H62O16

(3β,5ξ)-30-Hydroxy-11,30-dioxoolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-α-D-glucopyranosiduronic acid

  • Molecular FormulaC42H62O16
  • Average mass822.932 Da
  • Monoisotopic mass822.403809 Da
  • ChemSpider ID17341401
  • defined stereocentres - 18 of 19 defined stereocentres


More details:






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

(3β,5ξ)-30-Hydroxy-11,30-dioxoolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-α-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,5ξ)-30-Hydroxy-11,30-dioxoolean-12-en-3-yl-2-O-β-D-glucopyranuronosyl-α-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 2-O-β-D-glucopyranuronosyl-α-D-glucopyranosiduronique de (3β,5ξ)-30-hydroxy-11,30-dioxooléan-12-én-3-yle [French] [ACD/IUPAC Name]
Olean-12-en-30-oic acid, 3-[(2-O-β-D-glucopyranuronosyl-α-D-glucopyranuronosyl)oxy]-11-oxo-, (3β,5ξ)- [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-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
106-41-2 [RN]
767622-93-5 [RN]
Glycyrrhizic acid
MFCD00065194 [MDL number]
MFCD24369575 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 971.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.4±6.0 kJ/mol
Flash Point: 288.1±27.8 °C
Index of Refraction: 1.621
Molar Refractivity: 201.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.64
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 267 Å2
Polarizability: 79.8±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 572.6±5.0 cm3

Click to predict properties on the Chemicalize site






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