ChemSpider 2D Image | (2S)-3-{[6-O-(alpha-D-Galactopyranosyl)-beta-D-galactopyranosyl]oxy}-1,2-propanediyl (9Z,12Z,15Z,9'Z,12'Z,15'Z)bis(-9,12,15-octadecatrienoate) | C51H84O15

(2S)-3-{[6-O-(α-D-Galactopyranosyl)-β-D-galactopyranosyl]oxy}-1,2-propanediyl (9Z,12Z,15Z,9'Z,12'Z,15'Z)bis(-9,12,15-octadecatrienoate)

  • Molecular FormulaC51H84O15
  • Average mass937.204 Da
  • Monoisotopic mass936.580994 Da
  • ChemSpider ID28495919
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2S)-3-{[6-O-(α-D-Galactopyranosyl)-β-D-galactopyranosyl]oxy}-1,2-propandiyl-(9Z,12Z,15Z,9'Z,12'Z,15'Z)bis(-9,12,15-octadecatrienoat) [German] [ACD/IUPAC Name]
(2S)-3-{[6-O-(α-D-Galactopyranosyl)-β-D-galactopyranosyl]oxy}-1,2-propanediyl (9Z,12Z,15Z,9'Z,12'Z,15'Z)bis(-9,12,15-octadecatrienoate) [ACD/IUPAC Name]
(9Z,12Z,15Z,9'Z,12'Z,15'Z)Bis(-9,12,15-octadécatriénoate) de (2S)-3-{[6-O-(α-D-galactopyranosyl)-β-D-galactopyranosyl]oxy}-1,2-propanediyle [French] [ACD/IUPAC Name]
9,12,15-Octadecatrienoic acid, (1S)-1-[[(6-O-α-D-galactopyranosyl-β-D-galactopyranosyl)oxy]methyl]-1,2-ethanediyl ester, (9Z,12Z,15Z,9'Z,12'Z,15'Z)- [ACD/Index Name]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:136795

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 970.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.2±6.0 kJ/mol
Flash Point: 264.8±27.8 °C
Index of Refraction: 1.555
Molar Refractivity: 254.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 11.04
ACD/LogD (pH 5.5): 7.34
ACD/BCF (pH 5.5): 222869.23
ACD/KOC (pH 5.5): 234266.13
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 222865.81
ACD/KOC (pH 7.4): 234262.52
Polar Surface Area: 231 Å2
Polarizability: 101.0±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 794.0±5.0 cm3

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