ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl (9Z)-9-octadecenoate | C45H84O16P2

(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl (9Z)-9-octadecenoate

  • Molecular FormulaC45H84O16P2
  • Average mass943.086 Da
  • Monoisotopic mass942.523438 Da
  • ChemSpider ID24767854

  • 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-[(11Z)-11-octadecenoyloxy]propyl (9Z)-9-octadecenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]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-[(11Z)-11-octadecenoyloxy]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-[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]propyl ester, (9Z)- [ACD/Index Name]
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid
1-(9Z-Octadecenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-Oleoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol-phosphate
1-Phosphatidyl-1D-myo-inositol-4-phosphate
Phosphatidylinositol Phosphate(18:1/18:1)
Phosphatidylinositol Phosphate(18:1n9/18:1n7)
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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: 954.2±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: 530.9±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): 6.31
ACD/BCF (pH 5.5): 2939.23
ACD/KOC (pH 5.5): 534.72
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 545.68
ACD/KOC (pH 7.4): 99.27
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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