ChemSpider 2D Image | (2S)-2-[(11Z)-11-Icosenoyloxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C63H102O6

(2S)-2-[(11Z)-11-Icosenoyloxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC63H102O6
  • Average mass955.480 Da
  • Monoisotopic mass954.767639 Da
  • ChemSpider ID59663765

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[(11Z)-11-Icosenoyloxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(2S)-2-[(11Z)-11-Icosenoyloxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyl-(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaénoate de (2S)-2-[(11Z)-11-icosenoyloxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]propyle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (2S)-2-[[(11Z)-1-oxo-11-eicosen-1-yl]oxy]-3-[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]oxy]propyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
(2S)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(11-eicosenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerol
1-a-Linolenoyl-2-eicosenoyl-3-docosahexaenoyl-glycerol
TAG(18:3/20:1/22:6)
TAG(60:10)
TG(18:3(9Z,12Z,15Z)/20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 0.9±0.1 g/cm3
Boiling Point: 864.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.6±3.0 kJ/mol
Flash Point: 315.2±34.3 °C
Index of Refraction: 1.502
Molar Refractivity: 299.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 52
#Rule of 5 Violations: 2
ACD/LogP: 22.66
ACD/LogD (pH 5.5): 19.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 19.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 79 Å2
Polarizability: 118.8±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 1015.4±3.0 cm3

Click to predict properties on the Chemicalize site


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