ChemSpider 2D Image | (2R)-1-[(Hydroxy{[2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate | C47H84O16P2

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

  • Molecular FormulaC47H84O16P2
  • Average mass967.108 Da
  • Monoisotopic mass966.523438 Da
  • ChemSpider ID21403025
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 7 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-1-[(Hydroxy{[2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-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-[(hydroxy{[2,3,5,6-tétrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, (1R)-2-[[hydroxy[[2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctadecyl)oxy]methyl]ethyl ester, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
L-α-phosphatidylinositol-4-phosphate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 973.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.7±6.0 kJ/mol
Flash Point: 542.3±37.1 °C
Index of Refraction: 1.535
Molar Refractivity: 250.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 14.04
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 3999.60
ACD/KOC (pH 5.5): 666.38
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 740.85
ACD/KOC (pH 7.4): 123.43
Polar Surface Area: 276 Å2
Polarizability: 99.2±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 804.1±5.0 cm3

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