ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]-2-propanyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate | C49H79O13P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]-2-propanyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate

  • Molecular FormulaC49H79O13P
  • Average mass907.117 Da
  • Monoisotopic mass906.525818 Da
  • ChemSpider ID113378265

  • 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)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]-2-propanyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]-2-propanyl-(7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoat [German] [ACD/IUPAC Name]
(7Z,10Z,13Z,16Z)-7,10,13,16-Docosatétraénoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoyloxy]-2-propan yle [French] [ACD/IUPAC Name]
7,10,13,16-Docosatetraenoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(6Z,9Z,12Z,15Z)-1-oxo-6,9,12,15-octadecatetraen- 1-yl]oxy]methyl]ethyl ester, (7Z,10Z,13Z,16Z)- [ACD/Index Name]
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(18:4_22:4)
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: 925.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.7±6.0 kJ/mol
Flash Point: 513.2±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: 12.69
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 1719.44
ACD/KOC (pH 5.5): 760.44
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 1485.31
ACD/KOC (pH 7.4): 656.89
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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