ChemSpider 2D Image | (3beta,5xi,21beta,22R)-24,29-Dihydroxy-28-oxo-22,28-epoxyhopan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside | C42H68O15

(3β,5ξ,21β,22R)-24,29-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 ID9018395

  • defined stereocentres - 21 of 22 defined stereocentres

More details:

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

(3β,5ξ,21β,22R)-24,29-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,22R)-24,29-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-3,9-bis(hydroxymethyl)-3,6a,6b,9,12a-pentamethyl-, (3R,4S,4aS,6aR,6bR,9S,10S,12aR, 12bR,14aS,14bR)- [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: 953.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.5±6.0 kJ/mol
Flash Point: 282.2±27.8 °C
Index of Refraction: 1.622
Molar Refractivity: 202.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.56
ACD/KOC (pH 5.5): 148.00
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.56
ACD/KOC (pH 7.4): 148.00
Polar Surface Area: 245 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 574.8±5.0 cm3

Click to predict properties on the Chemicalize site


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