ChemSpider 2D Image | (3E,6E,9E,12E,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26lambda~5~-phosphanonacosa-3,6,9,12-tetraen-23-yl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate | C47H74NO8P

(3E,6E,9E,12E,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26λ5-phosphanonacosa-3,6,9,12-tetraen-23-yl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC47H74NO8P
  • Average mass812.066 Da
  • Monoisotopic mass811.515198 Da
  • ChemSpider ID59699009

  • 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

(3E,6E,9E,12E,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26λ5-phosphanonacosa-3,6,9,12-tetraen-23-yl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(3E,6E,9E,12E,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26λ5-phosphanonacosa-3,6,9,12-tetraen-23-yl-(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 (3E,6E,9E,12E,23R)-29-amino-26-hydroxy-20-oxo-26-oxydo-21,25,27-trioxa-26λ5-phosphanonacosa-3,6,9,12-tétraén-23-yle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (1R)-2-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-1-[[[(8E,11E,14E,17E)-1-oxo-8,11,14,17-eicosatetraen-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-(icosa-8,11,14,17-tetraenoyloxy)propoxy]phosphinic acid
PE(20:4(8Z,11Z,14Z,17Z)/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: 808.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 127.7±6.0 kJ/mol
Flash Point: 442.7±37.1 °C
Index of Refraction: 1.521
Molar Refractivity: 239.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 2
ACD/LogP: 13.06
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 22678.84
ACD/KOC (pH 5.5): 8880.33
ACD/LogD (pH 7.4): 6.73
ACD/BCF (pH 7.4): 18268.75
ACD/KOC (pH 7.4): 7153.47
Polar Surface Area: 144 Å2
Polarizability: 94.9±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 785.9±3.0 cm3

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