ChemSpider 2D Image | (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1E)-1-octadecen-1-yloxy]propyl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate | C45H78NO7P

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1E)-1-octadecen-1-yloxy]propyl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC45H78NO7P
  • Average mass776.077 Da
  • Monoisotopic mass775.551575 Da
  • ChemSpider ID59699267

  • 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-[(1E)-1-octadecen-1-yloxy]propyl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1E)-1-octadecen-1-yloxy]propyl-(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaénoate de (2R)-3-{[(2-aminoéthoxy)(hydroxy)phosphoryl]oxy}-2-[(1E)-1-octadécén-1-yloxy]propyle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[(1E)-1-octadecen-1-yloxy]propyl ester, (4E,7E,10E,13E,16E,19E)- [ACD/Index Name]
(2-aminoethoxy)[(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(octadec-1-en-1-yloxy)propoxy]phosphinic acid
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:0)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 787.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 124.5±6.0 kJ/mol
Flash Point: 429.9±35.7 °C
Index of Refraction: 1.505
Molar Refractivity: 229.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 2
ACD/LogP: 14.91
ACD/LogD (pH 5.5): 9.48
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 247188.50
ACD/LogD (pH 7.4): 9.39
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 200127.48
Polar Surface Area: 127 Å2
Polarizability: 91.1±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 774.9±3.0 cm3

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