ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (11Z)-11-octadecenoate | C45H86O16P2

(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (11Z)-11-octadecenoate

  • Molecular FormulaC45H86O16P2
  • Average mass945.102 Da
  • Monoisotopic mass944.539124 Da
  • ChemSpider ID24767841

  • 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

(11Z)-11-Octadécénoate de (2R)-3-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (11Z)-11-octadecenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl-(11Z)-11-octadecenoat [German] [ACD/IUPAC Name]
11-Octadecenoic acid, (2R)-3-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxooctadecyl)oxy]propyl ester, (11Z)- [ACD/Index Name]
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
1-(11Z-Octadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Phosphatidyl-1D-myo-inositol-4-phosphate
1-Vaccenoyl-2-stearoyl-sn-glycero-3-phosphoinositol-phosphate
Phosphatidylinositol Phosphate(18:1/18:0)
Phosphatidylinositol Phosphate(18:1n7/18:0)
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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: 949.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.7±6.0 kJ/mol
Flash Point: 527.8±37.1 °C
Index of Refraction: 1.521
Molar Refractivity: 241.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 14.63
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 2224.87
ACD/KOC (pH 5.5): 438.09
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 413.05
ACD/KOC (pH 7.4): 81.33
Polar Surface Area: 276 Å2
Polarizability: 95.7±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 792.2±5.0 cm3

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