ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate | C47H85O19P3

(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate

  • Molecular FormulaC47H85O19P3
  • Average mass1047.088 Da
  • Monoisotopic mass1046.489746 Da
  • ChemSpider ID24768014
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres


More details:






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

(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl-(8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoat [German] [ACD/IUPAC Name]
(8Z,11Z,14Z,17Z)-8,11,14,17-Icosatétraénoate de (2R)-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyle [French] [ACD/IUPAC Name]
8,11,14,17-Eicosatetraenoic acid, (2R)-3-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxooctadecyl)oxy]propyl ester, (8Z,11Z,14Z,17Z)- [ACD/Index Name]
[(1S,3S)-2,4,5-trihydroxy-3-{[hydroxy(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(octadecanoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)
1-Eicsoate
1-Eicsoatetraenoyl-2-stearoyl-sn-glycero-3-phosphoinositol-bisphosphate
1-Eicsoic acid
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1034.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 171.3±6.0 kJ/mol
Flash Point: 579.6±37.1 °C
Index of Refraction: 1.538
Molar Refractivity: 260.3±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 13.10
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 7.57
ACD/KOC (pH 5.5): 3.77
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 103.2±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 832.0±5.0 cm3

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