ChemSpider 2D Image | O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine | C48H74NO10P

O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine

  • Molecular FormulaC48H74NO10P
  • Average mass856.076 Da
  • Monoisotopic mass855.505005 Da
  • ChemSpider ID74876315

  • 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, (2R)-3-[[[(2S)-2-amino-2-carboxyethoxy]hydroxyphosphinyl]oxy]-2-[[(8Z,11Z,14Z,17Z)-1-oxo-8,11,14,17-eicosatetraen-1-yl]oxy]propyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serin [German] [ACD/IUPAC Name]
O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine [ACD/IUPAC Name]
O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-sérine [French] [ACD/IUPAC Name]
(2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
(2S)-2-amino-3-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

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: 1.1±0.1 g/cm3
Boiling Point: 863.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.1±6.0 kJ/mol
Flash Point: 475.8±37.1 °C
Index of Refraction: 1.528
Molar Refractivity: 245.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 3
ACD/LogP: 13.36
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 1162.96
ACD/KOC (pH 5.5): 550.74
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 911.29
ACD/KOC (pH 7.4): 431.56
Polar Surface Area: 181 Å2
Polarizability: 97.3±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 797.4±3.0 cm3

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