ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl stearate | C43H84O16P2

(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl stearate

  • Molecular FormulaC43H84O16P2
  • Average mass919.065 Da
  • Monoisotopic mass918.523438 Da
  • ChemSpider ID24767827
  • defined stereocentres - 3 of 7 defined stereocentres


More details:






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

(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl stearate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, (2R)-3-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxohexadecyl)oxy]propyl ester [ACD/Index Name]
Stéarate de (2R)-3-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyle [French] [ACD/IUPAC Name]
[(1R,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
1-Octadecanoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Phosphatidyl-1D-myo-inositol-4-phosphate
1-Stearoyl-2-palmitoyl-sn-glycero-3-phosphoinositol-phosphate
Phosphatidylinositol Phosphate(18:0/16:0)
Phosphatidylinositol Phosphate(34:0)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 934.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.3±6.0 kJ/mol
Flash Point: 519.2±37.1 °C
Index of Refraction: 1.517
Molar Refractivity: 232.1±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 14.09
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 5589.09
ACD/KOC (pH 5.5): 847.05
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 1037.63
ACD/KOC (pH 7.4): 157.26
Polar Surface Area: 276 Å2
Polarizability: 92.0±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 766.9±5.0 cm3

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