ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate | C45H79O13P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate

  • Molecular FormulaC45H79O13P
  • Average mass859.075 Da
  • Monoisotopic mass858.525818 Da
  • ChemSpider ID113378598

  • 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-(tetradecanoyloxy)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-(tetradecanoyloxy)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-(tetradecanoyloxy)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-[(1-oxotetradecyl)oxy]propyl ester, (7Z,10Z,13Z,16Z )- [ACD/Index Name]
1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-tetradecanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(14:0_22:4)
PI(22:4(7Z,10Z,13Z,16Z)/14:0)
PI(36:4)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 878.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.0±6.0 kJ/mol
Flash Point: 485.1±37.1 °C
Index of Refraction: 1.533
Molar Refractivity: 231.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 12.89
ACD/LogD (pH 5.5): 7.19
ACD/BCF (pH 5.5): 25565.64
ACD/KOC (pH 5.5): 5250.06
ACD/LogD (pH 7.4): 7.12
ACD/BCF (pH 7.4): 22084.21
ACD/KOC (pH 7.4): 4535.13
Polar Surface Area: 219 Å2
Polarizability: 91.6±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 744.2±5.0 cm3

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