ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (5Z,8Z,11Z)-5,8,11-icosatrienoate | C47H85O13P

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

  • Molecular FormulaC47H85O13P
  • Average mass889.144 Da
  • Monoisotopic mass888.572754 Da
  • ChemSpider ID24767698

  • 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-(stearoyloxy)-2-propanyl (5Z,8Z,11Z)-5,8,11-icosatrienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl-(5Z,8Z,11Z)-5,8,11-icosatrienoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z)-5,8,11-Icosatriénoate de (2R)-1-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
5,8,11-Eicosatrienoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctadecyl)oxy]methyl]ethyl ester, (5Z,8Z,11Z)- [ACD/Index Name]
(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-Octadecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
1-Stearoyl-2-meadoyl-sn-glycero-3-phosphoinositol
Phosphatidylinositol(18:0/20:3)
Phosphatidylinositol(18:0/20:3n9)
Phosphatidylinositol(18:0/20:3w9)
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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: 894.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.6±6.0 kJ/mol
Flash Point: 494.6±37.1 °C
Index of Refraction: 1.526
Molar Refractivity: 240.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 14.75
ACD/LogD (pH 5.5): 8.50
ACD/BCF (pH 5.5): 255660.61
ACD/KOC (pH 5.5): 27286.68
ACD/LogD (pH 7.4): 8.44
ACD/BCF (pH 7.4): 220860.53
ACD/KOC (pH 7.4): 23572.47
Polar Surface Area: 219 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 782.8±5.0 cm3

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