ChemSpider 2D Image | (3beta,15alpha,16alpha,21beta,22alpha)-15,16,21,28-Tetrahydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosiduronic acid | C47H74O17

(3β,15α,16α,21β,22α)-15,16,21,28-Tetrahydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosiduronic acid

  • Molecular FormulaC47H74O17
  • Average mass911.080 Da
  • Monoisotopic mass910.492615 Da
  • ChemSpider ID10018323

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(3β,15α,16α,21β,22α)-15,16,21,28-Tetrahydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,15α,16α,21β,22α)-15,16,21,28-Tetrahydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl-2-O-(6-desoxy-α-L-mannopyranosyl)-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,15α,16α,21β,22α)-3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranuronosyl]oxy]-15,16,21,28-tetrahydroxyolean-12-en-22-yl ester, (2Z)- [ACD/Index Name]
Acide 2-O-(6-désoxy-α-L-mannopyranosyl)-β-D-glucopyranosiduronique de (3β,15α,16α,21β,22α)-15,16,21,28-tétrahydroxy-22-{[(2Z)-2-méthyl-2-butenoyl]oxy}oléan-12-én-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 966.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.6±6.0 kJ/mol
Flash Point: 274.8±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 228.7±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 8.22
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 52.44
ACD/KOC (pH 5.5): 101.02
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 5.30
ACD/KOC (pH 7.4): 10.22
Polar Surface Area: 283 Å2
Polarizability: 90.7±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 654.8±5.0 cm3

Click to predict properties on the Chemicalize site


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