ChemSpider 2D Image | (3beta,5xi,21beta)-17,24-Dihydroxy-28-oxo-22,28-epoxyhopan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside | C42H68O15

(3β,5ξ,21β)-17,24-Dihydroxy-28-oxo-22,28-epoxyhopan-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside

  • Molecular FormulaC42H68O15
  • Average mass812.980 Da
  • Monoisotopic mass812.455811 Da
  • ChemSpider ID8899441

  • defined stereocentres - 20 of 21 defined stereocentres

More details:

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

(3β,5ξ,21β)-17,24-Dihydroxy-28-oxo-22,28-epoxyhopan-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
2-O-β-D-Glucopyranosyl-β-D-glucopyranoside de (3β,5ξ,21β)-17,24-dihydroxy-28-oxo-22,28-époxyhopan-3-yle [French] [ACD/IUPAC Name]
3H-4,14b-Ethano-1H-chryseno[1,2-c]pyran-1-one, 10-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]octadecahydro-4a-hydroxy-9-(hydroxymethyl)-3,3,6a,6b,9,12a-hexamethyl-, (4S,4aR,6aR,6bR,9S,10S,1 2aR,12bR,14aS,14bS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 941.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.5±6.0 kJ/mol
Flash Point: 278.3±27.8 °C
Index of Refraction: 1.623
Molar Refractivity: 202.6±0.4 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.39
ACD/KOC (pH 5.5): 172.78
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.39
ACD/KOC (pH 7.4): 172.78
Polar Surface Area: 245 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 73.1±5.0 dyne/cm
Molar Volume: 574.6±5.0 cm3

Click to predict properties on the Chemicalize site


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