ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (9Z,12Z)-9,12-octadecadienoate | C45H84O16P2

(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (9Z,12Z)-9,12-octadecadienoate

  • Molecular FormulaC45H84O16P2
  • Average mass943.086 Da
  • Monoisotopic mass942.523438 Da
  • ChemSpider ID24767864

  • 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)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (9Z,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate de (2R)-3-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (2R)-3-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxooctadecyl)oxy]propyl ester, (9Z,12Z)- [ACD/Index Name]
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
1-(9Z,12Z-Octadecadienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Linoleoyl-2-stearoyl-sn-glycero-3-phosphoinositol-phosphate
1-Phosphatidyl-1D-myo-inositol-4-phosphate
Phosphatidylinositol Phosphate(18:2/18:0)
Phosphatidylinositol Phosphate(18:2n6/18:0)
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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: 957.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.0±6.0 kJ/mol
Flash Point: 532.6±37.1 °C
Index of Refraction: 1.526
Molar Refractivity: 241.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 14.11
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 2010.72
ACD/KOC (pH 5.5): 407.48
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 373.30
ACD/KOC (pH 7.4): 75.65
Polar Surface Area: 276 Å2
Polarizability: 95.6±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 785.5±5.0 cm3

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