ChemSpider 2D Image | (3beta,16alpha,21beta,22alpha)-22-Acetoxy-16,28-dihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}-23-oxoolean-12-en-3-yl beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl -(1->3)]-beta-D-glucopyranosiduronic acid | C59H90O27

(3β,16α,21β,22α)-22-Acetoxy-16,28-dihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}-23-oxoolean-12-en-3-yl β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->2)-α-L-arabinopyranosyl -(1->3)]-β-D-glucopyranosiduronic acid

  • Molecular FormulaC59H90O27
  • Average mass1231.330 Da
  • Monoisotopic mass1230.566948 Da
  • ChemSpider ID9861557

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 30 of 30 defined stereocentres

More details:

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

(3β,16α,21β,22α)-22-Acetoxy-16,28-dihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}-23-oxoolean-12-en-3-yl β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->2)-α-L-arabinopyranosyl 
-(1->3)]-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,16α,21β,22α)-22-Acetoxy-16,28-dihydroxy-21-{[(2E)-2-methyl-2-butenoyl]oxy}-23-oxoolean-12-en-3-yl-β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->2)-α-L-arabinopyranosyl 
-(1->3)]-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,16α,21β,22α)-22-(acetyloxy)-3-[[O-β-D-galactopyranosyl-(1->2)-O-[O-β-D-xylopyranosyl-(1->2)-α-L-arabinopyranosyl-(1->3)]-β-D-glucopyranuronos 
yl]oxy]-16,28-dihydroxy-23-oxoolean-12-en-21-yl ester, (2E)- [ACD/Index Name]
Acide β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->2)-α-L-arabinopyranosyl-(1->3)]-β-D-glucopyranosiduronique de (3β,16α,21β,22α)-22-acétoxy-16,28-dihydroxy-21-{[(2E)- 
2-méthyl-2-butenoyl]oxy}-23-oxooléan-12-én-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 293.8±0.0 cm3
#H bond acceptors: 27
#H bond donors: 13
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 4
ACD/LogP: 5.32
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 281 Å2
Polarizability: 116.5±0.0 10-24cm3
Surface Tension: 80.1±0.0 dyne/cm
Molar Volume: 826.1±0.0 cm3

Click to predict properties on the Chemicalize site


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