ChemSpider 2D Image | 1-O-[(2beta,3beta)-3-{[4-O-(D-Glucopyranosyl)-beta-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-28,30-dioxoolean-12-en-28-yl]-beta-D-glucopyranose | C48H76O21

1-O-[(2β,3β)-3-{[4-O-(D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-28,30-dioxoolean-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC48H76O21
  • Average mass989.104 Da
  • Monoisotopic mass988.487915 Da
  • ChemSpider ID23314445

  • defined stereocentres - 24 of 25 defined stereocentres

More details:

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

1-O-[(2β,3β)-3-{[4-O-(D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-28,30-dioxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(2β,3β)-3-{[4-O-(D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-methoxy-28,30-dioxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(2β,3β)-3-{[4-O-(D-Glucopyranosyl)-β-D-xylopyranosyl]oxy}-2,23-dihydroxy-30-méthoxy-28,30-dioxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(2β,3β)-3-[(4-O-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-30-methoxy-28,30-dioxoolean-12-en-28-yl]- [ACD/Index Name]
(2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-2-methyl 4a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl) 10-((2S,3R,4R,5R)-3,4-dihydroxy-5-((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL401863/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1042.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 172.7±6.0 kJ/mol
Flash Point: 295.3±27.8 °C
Index of Refraction: 1.635
Molar Refractivity: 238.1±0.4 cm3
#H bond acceptors: 21
#H bond donors: 12
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.76
ACD/KOC (pH 5.5): 121.79
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.76
ACD/KOC (pH 7.4): 121.79
Polar Surface Area: 342 Å2
Polarizability: 94.4±0.5 10-24cm3
Surface Tension: 81.2±5.0 dyne/cm
Molar Volume: 665.2±5.0 cm3

Click to predict properties on the Chemicalize site


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