ChemSpider 2D Image | (3beta,16alpha,21beta,22alpha)-16,22-Diacetoxy-28-hydroxy-21-{[(2Z)-2-methyl-2-butenoyl]oxy}-23-oxoolean-12-en-3-yl beta-D-galactopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->2)-alpha-L-arabinopyranosy l-(1->3)]-beta-D-glucopyranosiduronic acid | C62H94O29

(3β,16α,21β,22α)-16,22-Diacetoxy-28-hydroxy-21-{[(2Z)-2-methyl-2-butenoyl]oxy}-23-oxoolean-12-en-3-yl β-D-galactopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->2)-α-L-arabinopyranosy l-(1->3)]-β-D-glucopyranosiduronic acid

  • Molecular FormulaC62H94O29
  • Average mass1303.392 Da
  • Monoisotopic mass1302.588135 Da
  • ChemSpider ID8853293

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 31 of 31 defined stereocentres

More details:

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

(3β,16α,21β,22α)-16,22-Diacetoxy-28-hydroxy-21-{[(2Z)-2-methyl-2-butenoyl]oxy}-23-oxoolean-12-en-3-yl β-D-galactopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->2)-α-L-arabinopyranosy 
l-(1->3)]-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,16α,21β,22α)-16,22-Diacetoxy-28-hydroxy-21-{[(2Z)-2-methyl-2-butenoyl]oxy}-23-oxoolean-12-en-3-yl-β-D-galactopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->2)-α-L-arabinopyranosy 
l-(1->3)]-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,16α,21β,22α)-16,22-bis(acetyloxy)-3-[[O-β-D-galactopyranosyl-(1->2)-O-[O-β-D-glucopyranosyl-(1->;2)-α-L-arabinopyranosyl-(1->3)]-β-D-glucopyra 
nuronosyl]oxy]-28-hydroxy-23-oxoolean-12-en-21-yl ester, (2Z)- [ACD/Index Name]
316157-15-0 [RN]
Acide β-D-galactopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->2)-α-L-arabinopyranosyl-(1->3)]-β-D-glucopyranosiduronique de (3β,16α,21β,22α)-16,22-diacétoxy-28-hydroxy-21-{[(2Z) 
-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±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 309.5±0.4 cm3
#H bond acceptors: 29
#H bond donors: 13
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 3.54
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 450 Å2
Polarizability: 122.7±0.5 10-24cm3
Surface Tension: 79.2±5.0 dyne/cm
Molar Volume: 876.8±5.0 cm3

Click to predict properties on the Chemicalize site


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