ChemSpider 2D Image | (6E,9E,12E,15E,25R)-31-Amino-28-hydroxy-28-oxido-22-oxo-23,27,29-trioxa-28lambda~5~-phosphahentriaconta-6,9,12,15-tetraen-25-yl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate | C49H78NO8P

(6E,9E,12E,15E,25R)-31-Amino-28-hydroxy-28-oxido-22-oxo-23,27,29-trioxa-28λ5-phosphahentriaconta-6,9,12,15-tetraen-25-yl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC49H78NO8P
  • Average mass840.119 Da
  • Monoisotopic mass839.546509 Da
  • ChemSpider ID59699163

  • 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

(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaénoate de (6E,9E,12E,15E,25R)-31-amino-28-hydroxy-22-oxo-28-oxydo-23,27,29-trioxa-28λ5-phosphahéntriaconta-6,9,12,15-tétraén-25-yle [French] [ACD/IUPAC Name]
(6E,9E,12E,15E,25R)-31-Amino-28-hydroxy-28-oxido-22-oxo-23,27,29-trioxa-28λ5-phosphahentriaconta-6,9,12,15-tetraen-25-yl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(6E,9E,12E,15E,25R)-31-Amino-28-hydroxy-28-oxido-22-oxo-23,27,29-trioxa-28λ5-phosphahentriaconta-6,9,12,15-tetraen-25-yl-(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (1R)-2-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-1-[[[(7E,10E,13E,16E)-1-oxo-7,10,13,16-docosatetraen-1-yl]oxy]methyl]ethyl ester, (4E,7E,10E,13E,16E,19E)- [ACD/Index Name]
(2-aminoethoxy)[(2R)-2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(docosa-7,10,13,16-tetraenoyloxy)propoxy]phosphinic acid
PE(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

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

Density: 1.0±0.1 g/cm3
Boiling Point: 825.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 130.3±6.0 kJ/mol
Flash Point: 452.9±37.1 °C
Index of Refraction: 1.519
Molar Refractivity: 248.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 2
ACD/LogP: 14.12
ACD/LogD (pH 5.5): 8.22
ACD/BCF (pH 5.5): 260250.42
ACD/KOC (pH 5.5): 50933.29
ACD/LogD (pH 7.4): 8.12
ACD/BCF (pH 7.4): 209642.03
ACD/KOC (pH 7.4): 41028.78
Polar Surface Area: 144 Å2
Polarizability: 98.5±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 818.9±3.0 cm3

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