ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C49H79O13P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC49H79O13P
  • Average mass907.117 Da
  • Monoisotopic mass906.525818 Da
  • ChemSpider ID113378638

  • 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-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl-(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]pro pyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(18:2_22:6)
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: 916.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.2±6.0 kJ/mol
Flash Point: 508.0±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: 12.81
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 1309.15
ACD/KOC (pH 5.5): 625.62
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 1130.95
ACD/KOC (pH 7.4): 540.46
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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