ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate | C49H79O13P

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

  • Molecular FormulaC49H79O13P
  • Average mass907.117 Da
  • Monoisotopic mass906.525818 Da
  • ChemSpider ID113378480

  • 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-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]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-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]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-[(8Z,11Z,14Z)-8,11,14-icosatrienoyloxy]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-[[(8Z,11Z,14Z)-1-oxo-8,11,14-eicosatrien-1-yl]oxy ]propyl ester, (5Z,8Z,11Z,14Z,17Z)- [ACD/Index Name]
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(20:3_20:5)
PI(40:8)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 924.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.5±6.0 kJ/mol
Flash Point: 512.7±37.1 °C
Index of Refraction: 1.551
Molar Refractivity: 249.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 12.74
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 1981.23
ACD/KOC (pH 5.5): 841.62
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 1711.48
ACD/KOC (pH 7.4): 727.04
Polar Surface Area: 219 Å2
Polarizability: 98.8±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 781.3±5.0 cm3

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