ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (13Z,16Z)-13,16-docosadienoate | C47H87O13P

(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (13Z,16Z)-13,16-docosadienoate

  • Molecular FormulaC47H87O13P
  • Average mass891.160 Da
  • Monoisotopic mass890.588440 Da
  • ChemSpider ID24767790

  • 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

(13Z,16Z)-13,16-Docosadiénoate de (2R)-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (13Z,16Z)-13,16-docosadienoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl-(13Z,16Z)-13,16-docosadienoat [German] [ACD/IUPAC Name]
13,16-Docosadienoic acid, (2R)-3-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxohexadecyl)oxy]propyl ester, (13Z,16Z)- [ACD/Index Name]
(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(hexadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-(13Z,16Z-Docosadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)
1-Docosadienoyl-2-palmitoyl-sn-glycero-3-phosphoinositol
Phosphatidylinositol(22:2/16:0)
Phosphatidylinositol(22:2n6/16:0)
Phosphatidylinositol(22:2w6/16:0)
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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: 881.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.5±6.0 kJ/mol
Flash Point: 486.7±37.1 °C
Index of Refraction: 1.521
Molar Refractivity: 240.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 15.31
ACD/LogD (pH 5.5): 9.27
ACD/BCF (pH 5.5): 970103.00
ACD/KOC (pH 5.5): 70878.09
ACD/LogD (pH 7.4): 9.20
ACD/BCF (pH 7.4): 837994.44
ACD/KOC (pH 7.4): 61225.92
Polar Surface Area: 219 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 789.4±5.0 cm3

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