ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate | C45H77O13P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate

  • Molecular FormulaC45H77O13P
  • Average mass857.059 Da
  • Monoisotopic mass856.510193 Da
  • ChemSpider ID113378465

  • 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-(palmitoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl-(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Icosapentaénoate 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]
5,8,11,14,17-Eicosapentaenoic 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, (5Z,8Z,11Z,14Z ,17Z)- [ACD/Index Name]
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-hexadecanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(16:0_20:5)
PI(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)
PI(36:5)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 884.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.0±6.0 kJ/mol
Flash Point: 488.7±37.1 °C
Index of Refraction: 1.539
Molar Refractivity: 230.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 12.33
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 3750.93
ACD/KOC (pH 5.5): 1329.04
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 3240.22
ACD/KOC (pH 7.4): 1148.08
Polar Surface Area: 219 Å2
Polarizability: 91.5±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 737.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement