ChemSpider 2D Image | MFCD21608448 | C42H68O14

MFCD21608448

  • Molecular FormulaC42H68O14
  • Average mass796.981 Da
  • Monoisotopic mass796.460938 Da
  • ChemSpider ID8254577

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(3β,16α)-3-(β-D-Glucopyranosyloxy)-16-hydroxyolean-12-en-28-oic acid β-D-glucopyranosyl ester
158511-59-2 [RN]
1-O-[(3β,16α)-3-(β-D-Glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,16α)-3-(β-D-Glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,16α)-3-(β-D-Glucopyranosyloxy)-16-hydroxy-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
Eclalbasaponin I
MFCD21608448
β-D-Glucopyranose, 1-O-[(3β,16α)-3-(β-D-glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3343908/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 874.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.4±6.0 kJ/mol
Flash Point: 255.5±27.8 °C
Index of Refraction: 1.615
Molar Refractivity: 202.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 878.95
ACD/KOC (pH 5.5): 4452.60
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 878.95
ACD/KOC (pH 7.4): 4452.57
Polar Surface Area: 236 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 580.3±5.0 cm3

Click to predict properties on the Chemicalize site


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