ChemSpider 2D Image | 1-O-[(3alpha,5xi,9xi,16alpha,18xi)-3-({3-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-4-O-(beta-D-xylopyranosyl)-beta-D-glucopyranuronosyl}oxy)-16-hydroxy-28-oxoolean-12-en-28-yl ]-beta-D-glucopyranose | C52H82O23

1-O-[(3α,5ξ,9ξ,16α,18ξ)-3-({3-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-4-O-(β-D-xylopyranosyl)-β-D-glucopyranuronosyl}oxy)-16-hydroxy-28-oxoolean-12-en-28-yl ]-β-D-glucopyranose

  • Molecular FormulaC52H82O23
  • Average mass1075.194 Da
  • Monoisotopic mass1074.524658 Da
  • ChemSpider ID22912840

  • defined stereocentres - 23 of 26 defined stereocentres

More details:

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

1-O-[(3α,5ξ,9ξ,16α,18ξ)-3-({3-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-4-O-(β-D-xylopyranosyl)-β-D-glucopyranuronosyl}oxy)-16-hydroxy-28-oxoolean-12-en-28-yl 
]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(3α,5ξ,9ξ,16α,18ξ)-3-({3-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-4-O-(β-D-xylopyranosyl)-β-D-glucopyranuronosyl}oxy)-16-hydroxy-28-oxoolean-12-en-28-yl 
]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(3α,5ξ,9ξ,16α,18ξ)-3-({3-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-4-O-(β-D-xylopyranosyl)-β-D-glucopyranuronosyl}oxy)-16-hydroxy-28-oxooléan-12-én-28-yl 
]-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-O-[(3α,5ξ,9ξ,16α,18ξ)-16-hydroxy-28-oxo-3-[[3-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-4-O-β-D-xylopyranosyl-β-D-glucopyranuronosyl] oxy]olean-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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 257.9±0.4 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 6.20
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 371 Å2
Polarizability: 102.2±0.5 10-24cm3
Surface Tension: 83.1±5.0 dyne/cm
Molar Volume: 714.6±5.0 cm3

Click to predict properties on the Chemicalize site


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