ChemSpider 2D Image | 1-O-[(2beta,3beta,5xi,9xi)-2,23-Dihydroxy-30-methoxy-28,30-dioxo-3-(beta-D-xylopyranosyloxy)olean-12-en-28-yl]-beta-D-glucopyranose | C42H66O16

1-O-[(2β,3β,5ξ,9ξ)-2,23-Dihydroxy-30-methoxy-28,30-dioxo-3-(β-D-xylopyranosyloxy)olean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC42H66O16
  • Average mass826.964 Da
  • Monoisotopic mass826.435059 Da
  • ChemSpider ID22912849

  • defined stereocentres - 18 of 20 defined stereocentres

More details:

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

1-O-[(2β,3β,5ξ,9ξ)-2,23-Dihydroxy-30-methoxy-28,30-dioxo-3-(β-D-xylopyranosyloxy)olean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(2β,3β,5ξ,9ξ)-2,23-Dihydroxy-30-methoxy-28,30-dioxo-3-(β-D-xylopyranosyloxy)olean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(2β,3β,5ξ,9ξ)-2,23-Dihydroxy-30-méthoxy-28,30-dioxo-3-(β-D-xylopyranosyloxy)oléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(2β,3β,5ξ,9ξ)-2,23-dihydroxy-30-methoxy-28,30-dioxo-3-(β-D-xylopyranosyloxy)olean-12-en-28-yl]- [ACD/Index Name]
156031-83-3 [RN]
2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6bR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
BRD-A23524933-001-01-9
Esculentoside S

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

Density: 1.4±0.1 g/cm3
Boiling Point: 899.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.4±6.0 kJ/mol
Flash Point: 262.8±27.8 °C
Index of Refraction: 1.620
Molar Refractivity: 204.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.51
ACD/KOC (pH 5.5): 1844.04
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.51
ACD/KOC (pH 7.4): 1844.02
Polar Surface Area: 262 Å2
Polarizability: 81.0±0.5 10-24cm3
Surface Tension: 73.5±5.0 dyne/cm
Molar Volume: 582.2±5.0 cm3

Click to predict properties on the Chemicalize site


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