ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate | C45H80O16P2

(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate

  • Molecular FormulaC45H80O16P2
  • Average mass939.055 Da
  • Monoisotopic mass938.492188 Da
  • ChemSpider ID24767814

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl-(8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoat [German] [ACD/IUPAC Name]
(8Z,11Z,14Z,17Z)-8,11,14,17-Icosatétraénoate de (2R)-1-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
8,11,14,17-Eicosatetraenoic acid, (1R)-2-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester, (8Z,11Z,14Z,17Z)- [ACD/Index Name]
[(1R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
1-Hexadecanoyl-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Palmitoyl-2-eicsoate
1-Palmitoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphoinositol-phosphate
1-Palmitoyl-2-eicsoic acid
1-Phosphatidyl-1D-myo-inositol-4-phosphate
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 959.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.5±6.0 kJ/mol
Flash Point: 534.2±37.1 °C
Index of Refraction: 1.537
Molar Refractivity: 241.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 12.75
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 196.02
ACD/KOC (pH 5.5): 76.99
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 36.39
ACD/KOC (pH 7.4): 14.29
Polar Surface Area: 276 Å2
Polarizability: 95.6±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 772.2±5.0 cm3

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