ChemSpider 2D Image | O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Docosapentaenoyloxy]-2-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine | C46H78NO10P

O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Docosapentaenoyloxy]-2-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine

  • Molecular FormulaC46H78NO10P
  • Average mass836.086 Da
  • Monoisotopic mass835.536316 Da
  • ChemSpider ID74876264

  • 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-Docosapentaenoic acid, (2R)-3-[[[(2S)-2-amino-2-carboxyethoxy]hydroxyphosphinyl]oxy]-2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl ester, (4Z,7Z,10Z,13Z,16Z)- [ACD/Index Name]
O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Docosapentaenoyloxy]-2-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serin [German] [ACD/IUPAC Name]
O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Docosapentaenoyloxy]-2-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine [ACD/IUPAC Name]
O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Docosapentaenoyloxy]-2-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]-L-sérine [French] [ACD/IUPAC Name]
(2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
(2S)-2-amino-3-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid
PS(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z))

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: 847.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 133.8±6.0 kJ/mol
Flash Point: 466.6±37.1 °C
Index of Refraction: 1.509
Molar Refractivity: 236.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 3
ACD/LogP: 14.85
ACD/LogD (pH 5.5): 7.85
ACD/BCF (pH 5.5): 78532.96
ACD/KOC (pH 5.5): 11232.43
ACD/LogD (pH 7.4): 7.74
ACD/BCF (pH 7.4): 61538.57
ACD/KOC (pH 7.4): 8801.76
Polar Surface Area: 181 Å2
Polarizability: 93.5±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 789.9±3.0 cm3

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