ChemSpider 2D Image | (2R)-1-(Heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate | C46H82O16P2

(2R)-1-(Heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate

  • Molecular FormulaC46H82O16P2
  • Average mass953.081 Da
  • Monoisotopic mass952.507813 Da
  • ChemSpider ID26329063

  • 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-(Heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-(Heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanyl-(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatétraénoate de (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tétrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-2-propanyle [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, (1R)-2-[[(R)-hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxoheptadecyl)oxy]methyl]eth yl ester, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate)
Phosphatidylinositol-4-phosphate
PIP(17:0_20:4)
PIP(37:4)
PIP[4'](17:0/20:4(5Z,8Z,11Z,14Z))
PIP[4'](17:0/20:4)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 966.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.6±6.0 kJ/mol
Flash Point: 538.3±37.1 °C
Index of Refraction: 1.536
Molar Refractivity: 245.7±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 13.51
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 1655.33
ACD/KOC (pH 5.5): 354.39
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 306.62
ACD/KOC (pH 7.4): 65.64
Polar Surface Area: 276 Å2
Polarizability: 97.4±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 788.1±5.0 cm3

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