ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate | C47H82O16P2

(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate

  • Molecular FormulaC47H82O16P2
  • Average mass965.092 Da
  • Monoisotopic mass964.507813 Da
  • ChemSpider ID24767849
  • 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)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl-(8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoat [German] [ACD/IUPAC Name]
(8Z,11Z,14Z,17Z)-8,11,14,17-Icosatétraénoate de (2R)-1-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
8,11,14,17-Eicosatetraenoic acid, (1R)-2-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]methyl]ethyl ester, (8Z,11Z,14Z,1 7Z)- [ACD/Index Name]
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
1-(11Z-Octadecenoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Phosphatidyl-1D-myo-inositol-4-phosphate
1-Vaccenoyl-2-eicsoate
1-Vaccenoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphoinositol-phosphate
1-Vaccenoyl-2-eicsoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 973.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.8±6.0 kJ/mol
Flash Point: 542.5±37.1 °C
Index of Refraction: 1.540
Molar Refractivity: 250.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 13.30
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 34.96
ACD/KOC (pH 5.5): 22.41
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 6.49
ACD/KOC (pH 7.4): 4.16
Polar Surface Area: 276 Å2
Polarizability: 99.2±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 797.4±5.0 cm3

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