ChemSpider 2D Image | O-[{(2R)-2,3-Bis[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine | C50H74NO10P

O-[{(2R)-2,3-Bis[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine

  • Molecular FormulaC50H74NO10P
  • Average mass880.097 Da
  • Monoisotopic mass879.505005 Da
  • ChemSpider ID59696628

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4,7,10,13,16,19-Docosahexaenoic acid, (1R)-1-[[[[(2S)-2-amino-2-carboxyethoxy]hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, (4E,7E,10E,13E,16E,19E,4'E,7'E,10'E,13'E,16'E,19'E)- [ACD/Index Name]
O-[{(2R)-2,3-Bis[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serin [German] [ACD/IUPAC Name]
O-[{(2R)-2,3-Bis[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine [ACD/IUPAC Name]
O-[{(2R)-2,3-Bis[(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoyloxy]propoxy}(hydroxy)phosphoryl]-L-sérine [French] [ACD/IUPAC Name]
(2S)-2-amino-3-({[(2R)-2,3-bis(docosa-4,7,10,13,16,19-hexaenoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

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

Density: 1.1±0.1 g/cm3
Boiling Point: 878.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.5±6.0 kJ/mol
Flash Point: 485.1±37.1 °C
Index of Refraction: 1.536
Molar Refractivity: 254.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 3
ACD/LogP: 13.25
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 1099.80
ACD/KOC (pH 5.5): 529.16
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 861.68
ACD/KOC (pH 7.4): 414.59
Polar Surface Area: 181 Å2
Polarizability: 101.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 817.6±3.0 cm3

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