ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (9Z)-9-octadecenoate | C45H86O16P2

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

  • Molecular FormulaC45H86O16P2
  • Average mass945.102 Da
  • Monoisotopic mass944.539124 Da
  • ChemSpider ID24767853

  • 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)-9-octadecenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-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]
9-Octadecenoic acid, (2R)-3-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxooctadecyl)oxy]propyl ester, (9Z)- [ACD/Index Name]
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
1-(9Z-Octadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Oleoyl-2-stearoyl-sn-glycero-3-phosphoinositol-phosphate
1-Phosphatidyl-1D-myo-inositol-4-phosphate
Phosphatidylinositol Phosphate(18:1/18:0)
Phosphatidylinositol Phosphate(18:1n9/18:0)
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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: 953.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.5±6.0 kJ/mol
Flash Point: 530.7±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): 7.00
ACD/BCF (pH 5.5): 9859.88
ACD/KOC (pH 5.5): 1271.66
ACD/LogD (pH 7.4): 6.27
ACD/BCF (pH 7.4): 1830.52
ACD/KOC (pH 7.4): 236.09
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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