ChemSpider 2D Image | (3alpha,5xi,9xi,18alpha)-28-Hydroxy-24,28-dioxoolean-12-en-3-yl methyl beta-D-glucopyranosiduronate | C37H56O10

(3α,5ξ,9ξ,18α)-28-Hydroxy-24,28-dioxoolean-12-en-3-yl methyl β-D-glucopyranosiduronate

  • Molecular FormulaC37H56O10
  • Average mass660.834 Da
  • Monoisotopic mass660.387329 Da
  • ChemSpider ID58807052

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

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

(3α,5ξ,9ξ,18α)-28-Hydroxy-24,28-dioxoolean-12-en-3-yl methyl β-D-glucopyranosiduronate [ACD/IUPAC Name]
(3α,5ξ,9ξ,18α)-28-Hydroxy-24,28-dioxoolean-12-en-3-yl-methyl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[(6-methyl-β-D-glucopyranuronosyl)oxy]-24-oxo-, (3α,5ξ,9ξ,18α)- [ACD/Index Name]
(4aS,6aS,6bR,9R,10R,12aR,14bR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-(((2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
96553-02-5 [RN]
Methyl(gypsogenin-3-O-??-D-glucopyranoside)uronate
Methyl(gypsogenin-3-O-β-D-glucopyranoside)uronate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 743.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.7±6.0 kJ/mol
Flash Point: 223.3±26.4 °C
Index of Refraction: 1.582
Molar Refractivity: 172.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 8.95
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 35778.31
ACD/KOC (pH 5.5): 34341.71
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 562.72
ACD/KOC (pH 7.4): 540.13
Polar Surface Area: 160 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 517.4±5.0 cm3

Click to predict properties on the Chemicalize site


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