ChemSpider 2D Image | 1-O-[(3beta,5xi,9xi,18alpha)-3-Hydroxy-11,29-dioxoolean-12-en-29-yl]-beta-D-glucopyranuronic acid | C36H54O10

1-O-[(3β,5ξ,9ξ,18α)-3-Hydroxy-11,29-dioxoolean-12-en-29-yl]-β-D-glucopyranuronic acid

  • Molecular FormulaC36H54O10
  • Average mass646.808 Da
  • Monoisotopic mass646.371704 Da
  • ChemSpider ID2310092

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

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

1-O-[(3β,5ξ,9ξ,18α)-3-Hydroxy-11,29-dioxoolean-12-en-29-yl]-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-[(3β,5ξ,9ξ,18α)-3-Hydroxy-11,29-dioxoolean-12-en-29-yl]-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-[(3β,5ξ,9ξ,18α)-3-hydroxy-11,29-dioxooléan-12-én-29-yl]-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
β-D-Glucopyranuronic acid, 1-O-[(3β,5ξ,9ξ,18α)-3-hydroxy-11,29-dioxoolean-12-en-29-yl]- [ACD/Index Name]
(2S,3S,4S,5R,6S)-6-[(2R,4AS,6AS,6BR,10S,12AS,14BS)-10-HYDROXY-2,4A,6A,6B,9,9,12A-HEPTAMETHYL-13-OXO-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-2-CARBONYLOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID
(2S,3S,4S,5R,6S)-6-[(2R,4AS,6AS,6BR,10S,12AS,14BS)-10-HYDROXY-2,4A,6A,6B,9,9,12A-HEPTAMETHYL-13-OXO-3,4,5,6,7,8,8A,10,11,12,12B,14B-DODECAHYDRO-1H-PICENE-2-CARBONYLOXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID
1-(18β-Glycyrrhet-30-yl)glucopyranuronic acid
111510-20-4 [RN]
Glycyrrhetyl 30-monoglucuronide
β-D-Glucopyranuronic acid, 1-((3β,20β)-3-hydroxy-11-oxoolean-12-en-29-oate)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 757.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.9±6.0 kJ/mol
Flash Point: 230.8±26.4 °C
Index of Refraction: 1.596
Molar Refractivity: 167.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 4
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 5.69
ACD/KOC (pH 5.5): 17.66
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.91
Polar Surface Area: 171 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 492.5±5.0 cm3

Click to predict properties on the Chemicalize site


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