ChemSpider 2D Image | O-(Hydroxy{(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]-2-[(9Z)-9-nonadecenoyloxy]propoxy}phosphoryl)-L-serine | C45H76NO10P

O-(Hydroxy{(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]-2-[(9Z)-9-nonadecenoyloxy]propoxy}phosphoryl)-L-serine

  • Molecular FormulaC45H76NO10P
  • Average mass822.059 Da
  • Monoisotopic mass821.520691 Da
  • ChemSpider ID113376430

  • 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

5,8,11,14,17-Eicosapentaenoic acid, (2R)-3-[[[(2S)-2-amino-2-carboxyethoxy]hydroxyphosphinyl]oxy]-2-[[(9Z)-1-oxo-9-nonadecen-1-yl]oxy]propyl ester, (5Z,8Z,11Z,14Z,17Z)- [ACD/Index Name]
O-(Hydroxy{(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]-2-[(9Z)-9-nonadecenoyloxy]propoxy}phosphoryl)-L-serin [German] [ACD/IUPAC Name]
O-(Hydroxy{(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]-2-[(9Z)-9-nonadecenoyloxy]propoxy}phosphoryl)-L-serine [ACD/IUPAC Name]
O-(Hydroxy{(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]-2-[(9Z)-9-nonadecenoyloxy]propoxy}phosphoryl)-L-sérine [French] [ACD/IUPAC Name]
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(9Z-nonadecenoyl)-glycero-3-phosphoserine
PS(19:1_20:5)
PS(20:5(5Z,8Z,11Z,14Z,17Z)/19:1(9Z))
PS(39:6)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 839.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 132.5±6.0 kJ/mol
Flash Point: 461.7±37.1 °C
Index of Refraction: 1.510
Molar Refractivity: 231.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 3
ACD/LogP: 14.25
ACD/LogD (pH 5.5): 7.94
ACD/BCF (pH 5.5): 92604.97
ACD/KOC (pH 5.5): 12638.96
ACD/LogD (pH 7.4): 7.84
ACD/BCF (pH 7.4): 72567.73
ACD/KOC (pH 7.4): 9904.23
Polar Surface Area: 181 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 773.4±3.0 cm3

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