ChemSpider 2D Image | 16-{[6-O-Acetyl-4-O-(2,3,4-tri-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-2-hydroxyhexadecanoic acid | C36H60O18

16-{[6-O-Acetyl-4-O-(2,3,4-tri-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-2-hydroxyhexadecanoic acid

  • Molecular FormulaC36H60O18
  • Average mass780.851 Da
  • Monoisotopic mass780.377991 Da
  • ChemSpider ID78437291

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

16-{[6-O-Acetyl-4-O-(2,3,4-tri-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-2-hydroxyhexadecanoic acid [ACD/IUPAC Name]
16-{[6-O-Acetyl-4-O-(2,3,4-tri-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-2-hydroxyhexadecansäure [German] [ACD/IUPAC Name]
Acide 16-{[6-O-acétyl-4-O-(2,3,4-tri-O-acétyl-β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-2-hydroxyhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 16-[[6-O-acetyl-4-O-(2,3,4-tri-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy]-2-hydroxy- [ACD/Index Name]
16-O-(2'',3'',4'',6'-tetra-O-acetyl-β-cellobiosyl)-2-hydroxydecanoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 841.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.0±6.0 kJ/mol
Flash Point: 246.9±27.8 °C
Index of Refraction: 1.532
Molar Refractivity: 186.6±0.4 cm3
#H bond acceptors: 18
#H bond donors: 5
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 4
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 18.26
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 260 Å2
Polarizability: 74.0±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 601.9±5.0 cm3

Click to predict properties on the Chemicalize site


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