ChemSpider 2D Image | (3beta,16alpha,21beta,22alpha)-16,21,22-Trihydroxy-28-[(3-methylbutanoyl)oxy]olean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->2)]-beta-D-glucopyranosiduronic acid | C53H86O21

(3β,16α,21β,22α)-16,21,22-Trihydroxy-28-[(3-methylbutanoyl)oxy]olean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->4)-[β-D-galactopyranosyl-(1->2)]-β-D-glucopyranosiduronic acid

  • Molecular FormulaC53H86O21
  • Average mass1059.237 Da
  • Monoisotopic mass1058.566162 Da
  • ChemSpider ID9073673
  • defined stereocentres - 26 of 26 defined stereocentres


More details:






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

(3β,16α,21β,22α)-16,21,22-Trihydroxy-28-[(3-methylbutanoyl)oxy]olean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->4)-[β-D-galactopyranosyl-(1->2)]-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,16α,21β,22α)-16,21,22-Trihydroxy-28-[(3-methylbutanoyl)oxy]olean-12-en-3-yl-6-desoxy-α-L-mannopyranosyl-(1->;4)-[β-D-galactopyranosyl-(1->2)]-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 6-désoxy-α-L-mannopyranosyl-(1->4)-[β-D-galactopyranosyl-(1->2)]-β-D-glucopyranosiduronique de (3β,16α,21β,22α)-16,21,22-trihydroxy-28-[(3-méthylbutanoyl)oxy]oléan-12-én- 
3-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (3β,16α,21β,22α)-3-[[O-6-deoxy-α-L-mannopyranosyl-(1->4)-O-[β-D-galactopyranosyl-(1->2)]-β-D-glucopyranuronosyl]oxy]-16,21,22-trihydroxyolean-12-en-28 
-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1073.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 178.0±6.0 kJ/mol
Flash Point: 295.7±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 261.2±0.4 cm3
#H bond acceptors: 21
#H bond donors: 12
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 2.59
ACD/KOC (pH 5.5): 10.88
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.38
Polar Surface Area: 342 Å2
Polarizability: 103.5±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 747.3±5.0 cm3

Click to predict properties on the Chemicalize site






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