ChemSpider 2D Image | 1-O-[(2beta,3alpha,5xi,9beta,18alpha)-2,3,23,25-Tetrahydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose | C36H58O11

1-O-[(2β,3α,5ξ,9β,18α)-2,3,23,25-Tetrahydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC36H58O11
  • Average mass666.839 Da
  • Monoisotopic mass666.397888 Da
  • ChemSpider ID4955555

  • defined stereocentres - 13 of 15 defined stereocentres

More details:

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

1-O-[(2β,3α,5ξ,9β,18α)-2,3,23,25-Tetrahydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(2β,3α,5ξ,9β,18α)-2,3,23,25-Tetrahydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(2β,3α,5ξ,9β,18α)-2,3,23,25-Tétrahydroxy-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(2β,3α,5ξ,9β,18α)-2,3,23,25-tetrahydroxy-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (4AS,6AS,6BR,10S,11S,12AS,12BR,14BR)-10,11-DIHYDROXY-9,12A-BIS(HYDROXYMETHYL)-2,2,6A,6B,9-PENTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE
β-D-glucopyranosyl (2α,3β,4β,19α)-2,3,19,23-tetrahydroxyolean-12-en-28-oate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 778.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.1±6.0 kJ/mol
Flash Point: 235.8±26.4 °C
Index of Refraction: 1.617
Molar Refractivity: 171.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.83
ACD/KOC (pH 5.5): 1841.71
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.83
ACD/KOC (pH 7.4): 1841.69
Polar Surface Area: 197 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 491.2±5.0 cm3

Click to predict properties on the Chemicalize site


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