ChemSpider 2D Image | O-(Hydroxy{(2R)-3-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]-2-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propoxy}phosphoryl)-L-serine | C46H78NO10P

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

  • Molecular FormulaC46H78NO10P
  • Average mass836.086 Da
  • Monoisotopic mass835.536316 Da
  • ChemSpider ID74876052

  • 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-Eicosatrienoic acid, (2R)-3-[[[(2S)-2-amino-2-carboxyethoxy]hydroxyphosphinyl]oxy]-2-[[(8Z,11Z,14Z)-1-oxo-8,11,14-eicosatrien-1-yl]oxy]propyl ester, (5Z,8Z,11Z)- [ACD/Index Name]
O-(Hydroxy{(2R)-3-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]-2-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propoxy}phosphoryl)-L-serin [German] [ACD/IUPAC Name]
O-(Hydroxy{(2R)-3-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]-2-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propoxy}phosphoryl)-L-serine [ACD/IUPAC Name]
O-(Hydroxy{(2R)-3-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]-2-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propoxy}phosphoryl)-L-sérine [French] [ACD/IUPAC Name]
(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid
(2S)-2-amino-3-{[hydroxy((2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy)phosphoryl]oxy}propanoic acid
PS(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))

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: 14.94
ACD/LogD (pH 5.5): 7.96
ACD/BCF (pH 5.5): 95568.70
ACD/KOC (pH 5.5): 12927.20
ACD/LogD (pH 7.4): 7.86
ACD/BCF (pH 7.4): 74890.11
ACD/KOC (pH 7.4): 10130.09
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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