ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate | C49H83O13P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate

  • Molecular FormulaC49H83O13P
  • Average mass911.149 Da
  • Monoisotopic mass910.557129 Da
  • ChemSpider ID113378450

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl-(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatétraénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyle [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(11Z,14Z)-1-oxo-11,14-eicosadien-1-yl]oxy]propyl e ster, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(11Z,14Z-eicosadienoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(20:2_20:4)
PI(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z))
PI(40:6)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 914.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.9±6.0 kJ/mol
Flash Point: 506.7±37.1 °C
Index of Refraction: 1.540
Molar Refractivity: 249.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 14.10
ACD/LogD (pH 5.5): 6.69
ACD/BCF (pH 5.5): 10649.37
ACD/KOC (pH 5.5): 2804.94
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 9199.39
ACD/KOC (pH 7.4): 2423.03
Polar Surface Area: 219 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 794.7±5.0 cm3

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