ChemSpider 2D Image | (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-octadecenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C45H76NO8P

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-octadecenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC45H76NO8P
  • Average mass790.061 Da
  • Monoisotopic mass789.530884 Da
  • ChemSpider ID24769130

  • 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

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-octadecenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-octadecenoyloxy]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 (2R)-3-{[(2-aminoéthoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-octadecenoyloxy]propyle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
(2-aminoethoxy)[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z-octadecenoyl)-glycero-3-phosphoethanolamine
1-Docosahexaenoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine
2-aminoethoxy(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid
GPEtn(22:6/18:1)
GPEtn(22:6n3/18:1n9)
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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: 1.0±0.1 g/cm3
Boiling Point: 792.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 125.3±6.0 kJ/mol
Flash Point: 433.0±35.7 °C
Index of Refraction: 1.507
Molar Refractivity: 229.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 2
ACD/LogP: 13.87
ACD/LogD (pH 5.5): 8.42
ACD/BCF (pH 5.5): 371243.00
ACD/KOC (pH 5.5): 65678.66
ACD/LogD (pH 7.4): 8.33
ACD/BCF (pH 7.4): 299072.63
ACD/KOC (pH 7.4): 52910.60
Polar Surface Area: 144 Å2
Polarizability: 91.1±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 772.0±3.0 cm3

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