ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (5Z,8Z,11Z)-5,8,11-icosatrienoate | C47H83O13P

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

  • Molecular FormulaC47H83O13P
  • Average mass887.128 Da
  • Monoisotopic mass886.557129 Da
  • ChemSpider ID24767715
  • 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 (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-[(11Z)-11-octadecenoyloxy]-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-[(11Z)-11-octadecenoyloxy]-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-[[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]methyl]ethyl ester, (5Z,8Z,11Z)- [ACD/Index Name]
(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-(11Z-Octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
1-Vaccenoyl-2-meadoyl-sn-glycero-3-phosphoinositol
Phosphatidylinositol(18:1/20:3)
Phosphatidylinositol(18:1n7/20:3n9)
Phosphatidylinositol(18:1w7/20:3w9)
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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: 1.531
Molar Refractivity: 240.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 14.23
ACD/LogD (pH 5.5): 7.02
ACD/BCF (pH 5.5): 19224.31
ACD/KOC (pH 5.5): 4280.92
ACD/LogD (pH 7.4): 6.96
ACD/BCF (pH 7.4): 16607.53
ACD/KOC (pH 7.4): 3698.21
Polar Surface Area: 219 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 776.1±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement