ChemSpider 2D Image | Eclalbasaponin III | C48H78O19

Eclalbasaponin III

  • Molecular FormulaC48H78O19
  • Average mass959.122 Da
  • Monoisotopic mass958.513733 Da
  • ChemSpider ID8593855

  • defined stereocentres - 24 of 24 defined stereocentres

More details:

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

158511-60-5 [RN]
1-O-[(3β,16α)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3β,16α)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3β,16α)-3-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-16-hydroxy-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
Eclalbasaponin III
β-D-Glucopyranose, 1-O-[(3β,16α)-3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-28-yl]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3343917/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1019.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 168.7±6.0 kJ/mol
Flash Point: 288.9±27.8 °C
Index of Refraction: 1.631
Molar Refractivity: 236.3±0.4 cm3
#H bond acceptors: 19
#H bond donors: 12
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.43
ACD/KOC (pH 5.5): 1105.01
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.43
ACD/KOC (pH 7.4): 1105.00
Polar Surface Area: 315 Å2
Polarizability: 93.7±0.5 10-24cm3
Surface Tension: 77.7±5.0 dyne/cm
Molar Volume: 663.4±5.0 cm3

Click to predict properties on the Chemicalize site


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