ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate | C47H81O13P

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

  • Molecular FormulaC47H81O13P
  • Average mass885.112 Da
  • Monoisotopic mass884.541504 Da
  • ChemSpider ID24767718

  • 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,3R)-2,3,4,5,6-pentahydroxycyclohexyl]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,3R)-2,3,4,5,6-pentahydroxycyclohexyl]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,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
8,11,14,17-Eicosatetraenoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]methyl]ethyl ester, (8Z,11Z,14Z,17Z)- [ACD/Index Name]
(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-(11Z-Octadecenoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
1-Vaccenoyl-2-eicsoate
1-Vaccenoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphoinositol
1-Vaccenoyl-2-eicsoic acid
Phosphatidylinositol(18:1/20:4)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 890.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.0±6.0 kJ/mol
Flash Point: 492.4±37.1 °C
Index of Refraction: 1.537
Molar Refractivity: 240.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 4
ACD/LogP: 13.43
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 7601.58
ACD/KOC (pH 5.5): 2203.54
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 6566.43
ACD/KOC (pH 7.4): 1903.47
Polar Surface Area: 219 Å2
Polarizability: 95.2±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 769.4±5.0 cm3

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