ChemSpider 2D Image | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate | C48H78O20

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

  • Molecular FormulaC48H78O20
  • Average mass975.121 Da
  • Monoisotopic mass974.508667 Da
  • ChemSpider ID23338939

  • defined stereocentres - 25 of 25 defined stereocentres

More details:

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

1-O-[(2β,3β)-3-{[3-O-(β-D-Galactopyranosyl)-β-D-glucopyranosyl]oxy}-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(2β,3β)-3-{[3-O-(β-D-Galactopyranosyl)-β-D-glucopyranosyl]oxy}-2,23-dihydroxy-28-oxooléan-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
1-O-[(2β,3β)-3-{[3-O-(β-D-galactopyranosyl)-β-D-glucopyranosyl]oxy}-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
3-O-β-D-galactopyranosyl-(1->3)-β-D-glucopyranosylbayogenin28-O-β-D-glucopyranosyl ester.
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL488729/
β-D-glucopyranose, 1-O-[(2β,3β)-3-[(3-O-β-D-galactopyranosyl-β-D-glucopyranosyl)oxy]-2,23-dihydroxy-28-oxoolean-12-en-28-yl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1059.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 175.5±6.0 kJ/mol
Flash Point: 300.8±27.8 °C
Index of Refraction: 1.639
Molar Refractivity: 237.8±0.4 cm3
#H bond acceptors: 20
#H bond donors: 13
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.67
ACD/KOC (pH 5.5): 354.98
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.67
ACD/KOC (pH 7.4): 354.98
Polar Surface Area: 335 Å2
Polarizability: 94.3±0.5 10-24cm3
Surface Tension: 81.9±5.0 dyne/cm
Molar Volume: 660.5±5.0 cm3

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