ChemSpider 2D Image | alpha-Glycyrrhizin | C42H62O16

α-Glycyrrhizin

  • Molecular FormulaC42H62O16
  • Average mass822.932 Da
  • Monoisotopic mass822.403809 Da
  • ChemSpider ID139410
  • defined stereocentres - 19 of 19 defined stereocentres


More details:






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

(3β,18α)-30-Hydroxy-11,30-dioxoolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-α-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,18α)-30-Hydroxy-11,30-dioxoolean-12-en-3-yl-2-O-β-D-glucopyranuronosyl-α-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
18-α-Glycyrrhizic acid
18-α-Glycyrrhizin
18-α-Glycyrrhizinic acid
Acide 2-O-β-D-glucopyranuronosyl-α-D-glucopyranosiduronique de (3β,18α)-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,18α)- [ACD/Index Name]
α-Glycyrrhizin
(2S,3S,4S,5R,6S)-6-{[(3S,4AR,6AR,6BS,8AS,11S,12AS,14AR,14BS)-11-CARBOXY-4,4,6A,6B,8A,11,14B-HEPTAMETHYL-14-OXO-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-YL]OXY}-5-{[(2R,3R,4S,5S,6S)-6-CARBOXY-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}-3,4-DIHYDROXYOXANE-2-CARBOXYLIC ACID
(2S,3S,4S,5R,6S)-6-{[(3S,4AR,6AR,6BS,8AS,11S,12AS,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}-5-{[(2R,3R,4S,5S,6S)-6-CARBOXY-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}-3,4-DIHYDROXYOXANE-2-CARBOXYLIC ACID
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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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