ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (13Z,16Z)-13,16-docosadienoate | C47H89O19P3

(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (13Z,16Z)-13,16-docosadienoate

  • Molecular FormulaC47H89O19P3
  • Average mass1051.119 Da
  • Monoisotopic mass1050.521118 Da
  • ChemSpider ID24768017

  • 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

(13Z,16Z)-13,16-Docosadiénoate de (2R)-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (13Z,16Z)-13,16-docosadienoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl-(13Z,16Z)-13,16-docosadienoat [German] [ACD/IUPAC Name]
13,16-Docosadienoic acid, (2R)-3-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxohexadecyl)oxy]propyl ester, (13Z,16Z)- [ACD/Index Name]
[(1S,3S)-3-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-(13Z,16Z-Docosadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)
1-Docosadienoyl-2-palmitoyl-sn-glycero-3-phosphoinositol-bisphosphate
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
Phosphatidylinositol Diphosphate(22:2/16:0)
Phosphatidylinositol Diphosphate(22:2n6/16:0)
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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: 1033.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 171.1±6.0 kJ/mol
Flash Point: 579.0±37.1 °C
Index of Refraction: 1.528
Molar Refractivity: 260.5±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 46
#Rule of 5 Violations: 4
ACD/LogP: 14.46
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 116.30
ACD/KOC (pH 5.5): 26.66
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 4.22
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 103.3±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 845.3±5.0 cm3

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