ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (11Z,14Z)-11,14-icosadienoate | C45H83O13P

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

  • Molecular FormulaC45H83O13P
  • Average mass863.107 Da
  • Monoisotopic mass862.557129 Da
  • ChemSpider ID113378375
  • 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

(11Z,14Z)-11,14-Icosadiénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (11Z,14Z)-11,14-icosadienoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl-(11Z,14Z)-11,14-icosadienoat [German] [ACD/IUPAC Name]
11,14-Eicosadienoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxohexadecyl)oxy]propyl ester, (11Z,14Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 865.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.0±6.0 kJ/mol
Flash Point: 477.3±37.1 °C
Index of Refraction: 1.522
Molar Refractivity: 231.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 14.25
ACD/LogD (pH 5.5): 8.40
ACD/BCF (pH 5.5): 213392.56
ACD/KOC (pH 5.5): 23976.25
ACD/LogD (pH 7.4): 8.34
ACD/BCF (pH 7.4): 184332.78
ACD/KOC (pH 7.4): 20711.17
Polar Surface Area: 219 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 757.5±5.0 cm3

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