ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (11Z)-11-octadecenoate | C45H87O19P3

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

  • Molecular FormulaC45H87O19P3
  • Average mass1025.082 Da
  • Monoisotopic mass1024.505493 Da
  • ChemSpider ID24767951
  • 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,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (11Z)-11-octadecenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl-(11Z)-11-octadecenoat [German] [ACD/IUPAC Name]
11-Octadecenoic acid, (2R)-3-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxooctadecyl)oxy]propyl ester, (11Z)- [ACD/Index Name]
[(1S,3S)-2,4,5-trihydroxy-3-{[hydroxy(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-(11Z-Octadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
1-Vaccenoyl-2-stearoyl-sn-glycero-3-phosphoinositol-bisphosphate
Phosphatidylinositol Diphosphate(18:1/18:0)
Phosphatidylinositol Diphosphate(18:1n7/18:0)
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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: 1021.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 168.9±6.0 kJ/mol
Flash Point: 571.3±37.1 °C
Index of Refraction: 1.525
Molar Refractivity: 251.3±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 45
#Rule of 5 Violations: 4
ACD/LogP: 13.92
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 49.03
ACD/KOC (pH 5.5): 14.37
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 99.6±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 820.1±5.0 cm3

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