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 (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate | C49H83O13P

(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 (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate

  • Molecular FormulaC49H83O13P
  • Average mass911.149 Da
  • Monoisotopic mass910.557129 Da
  • ChemSpider ID113378609

  • 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 (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate [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-(7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoat [German] [ACD/IUPAC Name]
(7Z,10Z,13Z,16Z)-7,10,13,16-Docosatétraénoate 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]
7,10,13,16-Docosatetraenoic 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]propyl ester, (7Z,10Z,13Z,16Z)- [ACD/Index Name]
1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(18:2_22:4)
PI(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))
PI(40:6)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 915.8±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: 507.7±37.1 °C
Index of Refraction: 1.540
Molar Refractivity: 249.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 13.98
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 5254.10
ACD/KOC (pH 5.5): 1691.63
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 4538.63
ACD/KOC (pH 7.4): 1461.27
Polar Surface Area: 219 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 794.7±5.0 cm3

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