ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (9Z,12Z)-9,12-octadecadienoate | C45H83O19P3

(2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (9Z,12Z)-9,12-octadecadienoate

  • Molecular FormulaC45H83O19P3
  • Average mass1021.050 Da
  • Monoisotopic mass1020.474121 Da
  • ChemSpider ID24767954
  • 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)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (9Z,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyl-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate de (2R)-1-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-[(11Z)-11-octadecenoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (1R)-2-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]methyl]ethyl ester, (9Z,12Z)- [ACD/Index Name]
[(1S,3S)-2,4,5-trihydroxy-3-{[hydroxy(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-(11Z-Octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
1-Vaccenoyl-2-linoleoyl-sn-glycero-3-phosphoinositol-bisphosphate
Phosphatidylinositol Diphosphate(18:1/18:2)
Phosphatidylinositol Diphosphate(18:1n7/18:2n6)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1022.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 169.1±6.0 kJ/mol
Flash Point: 572.0±37.1 °C
Index of Refraction: 1.535
Molar Refractivity: 251.1±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 12.88
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 99.6±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 806.8±5.0 cm3

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