ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (10Z,13Z,16Z,19Z)-10,13,16,19-docosatetraenoate | C47H84O16P2

(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (10Z,13Z,16Z,19Z)-10,13,16,19-docosatetraenoate

  • Molecular FormulaC47H84O16P2
  • Average mass967.108 Da
  • Monoisotopic mass966.523438 Da
  • ChemSpider ID24767816

  • 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

(10Z,13Z,16Z,19Z)-10,13,16,19-Docosatétraénoate 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]
(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (10Z,13Z,16Z,19Z)-10,13,16,19-docosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl-(10Z,13Z,16Z,19Z)-10,13,16,19-docosatetraenoat [German] [ACD/IUPAC Name]
10,13,16,19-Docosatetraenoic acid, (1R)-2-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester, (10Z,13Z,16Z,19Z)- [ACD/Index Name]
[(1R,3S)-3-{[(2R)-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
1-Hexadecanoyl-2-(10Z,13Z,16Z,19Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Palmitoyl-2-(10Z,13Z,16Z,19Z-docosatetraenoyl)-sn-glycero-3-phosphoinositol-phosphate
1-Phosphatidyl-1D-myo-inositol-4-phosphate
Phosphatidylinositol Phosphate(16:0/22:4)
Phosphatidylinositol Phosphate(16:0/22:4n3)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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: 13.82
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 1662.16
ACD/KOC (pH 5.5): 355.57
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 308.59
ACD/KOC (pH 7.4): 66.01
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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