ChemSpider 2D Image | 3-{[6-O-(beta-D-Galactopyranosyl)-beta-D-galactopyranosyl]oxy}-2-hydroxypropyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate | C33H56O14

3-{[6-O-(β-D-Galactopyranosyl)-β-D-galactopyranosyl]oxy}-2-hydroxypropyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate

  • Molecular FormulaC33H56O14
  • Average mass676.789 Da
  • Monoisotopic mass676.367004 Da
  • ChemSpider ID9803694

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(9Z,12Z,15Z)-9,12,15-Octadécatriénoate de 3-{[6-O-(β-D-galactopyranosyl)-β-D-galactopyranosyl]oxy}-2-hydroxypropyle [French] [ACD/IUPAC Name]
3-{[6-O-(β-D-Galactopyranosyl)-β-D-galactopyranosyl]oxy}-2-hydroxypropyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate [ACD/IUPAC Name]
3-{[6-O-(β-D-Galactopyranosyl)-β-D-galactopyranosyl]oxy}-2-hydroxypropyl-(9Z,12Z,15Z)-9,12,15-octadecatrienoat [German] [ACD/IUPAC Name]
9,12,15-Octadecatrienoic acid, 3-[(6-O-β-D-galactopyranosyl-β-D-galactopyranosyl)oxy]-2-hydroxypropyl ester, (9Z,12Z,15Z)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 865.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.0±6.0 kJ/mol
Flash Point: 264.9±27.8 °C
Index of Refraction: 1.572
Molar Refractivity: 171.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.65
ACD/KOC (pH 5.5): 201.75
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.65
ACD/KOC (pH 7.4): 201.75
Polar Surface Area: 225 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 521.0±5.0 cm3

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