ChemSpider 2D Image | (3beta,16alpha,21beta)-3-{[beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy}-16,21-dihydroxyolean-12-en-28-oic acid | C53H86O23

(3β,16α,21β)-3-{[β-D-Glucopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->2)-6-deoxy-β-D-galactopyranosyl-(1->6)]-β-D-glucopyranosyl]oxy}-16,21-dihydroxyolean-12-en-28-oic acid

  • Molecular FormulaC53H86O23
  • Average mass1091.236 Da
  • Monoisotopic mass1090.556030 Da
  • ChemSpider ID10273745

  • defined stereocentres - 29 of 29 defined stereocentres

More details:

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

(3β,16α,21β)-3-{[β-D-Glucopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->2)-6-deoxy-β-D-galactopyranosyl-(1->6)]-β-D-glucopyranosyl]oxy}-16,21-dihydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,16α,21β)-3-{[β-D-Glucopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->2)-6-desoxy-β-D-galactopyranosyl-(1->6)]-β-D-glucopyranosyl]oxy}-16,21-dihydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,16α,21β)-3-{[β-D-glucopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->2)-6-désoxy-β-D-galactopyranosyl-(1->6)]-β-D-glucopyranosyl]oxy}-16,21-dihydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[[O-β-D-glucopyranosyl-(1->2)-O-[O-β-D-xylopyranosyl-(1->2)-6-deoxy-β-D-galactopyranosyl-(1->6)]-β-D-glucopyranosyl]oxy]-16,21-dihydroxy-, (3β,16α,21β)
 - [ACD/Index Name]
3-O-β-D-xylopyranosyl(1->2)-α-L-fucopyranosyl(1->6)-[β-D-glucopyranosyl(1->2)-β-D-glucopyranoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452874/
olean-12-en-28-oic acid, 3-[[O-β-D-glucopyranosyl-(1->2)-O-[O-β-D-xylopyranosyl-(1->2)-6-deoxy-β-D-galactopyranosyl-(1->6)]-β-D-glucopyranosyl]oxy]-16,21-dihydroxy-, (3β,16α,21β)-

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: 1.639
Molar Refractivity: 263.8±0.4 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 2.54
ACD/KOC (pH 5.5): 29.19
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 374 Å2
Polarizability: 104.6±0.5 10-24cm3
Surface Tension: 81.8±5.0 dyne/cm
Molar Volume: 733.1±5.0 cm3

Click to predict properties on the Chemicalize site


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