ChemSpider 2D Image | 1-O-[(3beta,16alpha)-3,16-Dihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose | C36H58O9

1-O-[(3β,16α)-3,16-Dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC36H58O9
  • Average mass634.840 Da
  • Monoisotopic mass634.408081 Da
  • ChemSpider ID10264421

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

1-O-[(3β,16α)-3,16-Dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,16α)-3,16-Dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,16α)-3,16-Dihydroxy-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3β,16α)-3,16-dihydroxy-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
99633-30-4 [RN]
Echinocystic acid 28-O-??-D-glucoside
Echinocystic acid 28-O-β-D-glucoside

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

Density: 1.3±0.1 g/cm3
Boiling Point: 725.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 121.0±6.0 kJ/mol
Flash Point: 218.7±26.4 °C
Index of Refraction: 1.595
Molar Refractivity: 168.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16571.37
ACD/KOC (pH 5.5): 36458.96
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16571.15
ACD/KOC (pH 7.4): 36458.48
Polar Surface Area: 157 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 496.9±5.0 cm3

Click to predict properties on the Chemicalize site


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