ChemSpider 2D Image | 1-O-[(2alpha,3alpha,5beta,8alpha,9beta,10alpha,14beta,17alpha,18alpha)-3-{[4-O-(beta-L-Glucopyranosyl)-beta-L-xylopyranosyl]oxy}-2,24-dihydroxy-29-methoxy-28,29-dioxoolean-12-en-28-yl]-beta-L-glucopyr anose | C48H76O21

1-O-[(2α,3α,5β,8α,9β,10α,14β,17α,18α)-3-{[4-O-(β-L-Glucopyranosyl)-β-L-xylopyranosyl]oxy}-2,24-dihydroxy-29-methoxy-28,29-dioxoolean-12-en-28-yl]-β-L-glucopyr anose

  • Molecular FormulaC48H76O21
  • Average mass989.104 Da
  • Monoisotopic mass988.487915 Da
  • ChemSpider ID82964577

  • defined stereocentres - 25 of 25 defined stereocentres

More details:

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

1-O-[(2α,3α,5β,8α,9β,10α,14β,17α,18α)-3-{[4-O-(β-L-Glucopyranosyl)-β-L-xylopyranosyl]oxy}-2,24-dihydroxy-29-methoxy-28,29-dioxoolean-12-en-28-yl]-β-L-glucopyr anose [German] [ACD/IUPAC Name]
1-O-[(2α,3α,5β,8α,9β,10α,14β,17α,18α)-3-{[4-O-(β-L-Glucopyranosyl)-β-L-xylopyranosyl]oxy}-2,24-dihydroxy-29-methoxy-28,29-dioxoolean-12-en-28-yl]-β-L-glucopyr anose [ACD/IUPAC Name]
1-O-[(2α,3α,5β,8α,9β,10α,14β,17α,18α)-3-{[4-O-(β-L-Glucopyranosyl)-β-L-xylopyranosyl]oxy}-2,24-dihydroxy-29-méthoxy-28,29-dioxooléan-12-én-28-yl]-β-L-glucopyr anose [French] [ACD/IUPAC Name]
β-L-Glucopyranose, 1-O-[(2α,3α,5β,8α,9β,10α,14β,17α,18α)-3-[(4-O-β-L-glucopyranosyl-β-L-xylopyranosyl)oxy]-2,24-dihydroxy-29-methoxy-28,29-dioxoolean-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: 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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