ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (9Z)-9-octadecenoate | C43H83O19P3

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

  • Molecular FormulaC43H83O19P3
  • Average mass997.029 Da
  • Monoisotopic mass996.474121 Da
  • ChemSpider ID24767962

  • 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,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (9Z)-9-octadecenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-Octadécénoate de (2R)-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyle [French] [ACD/IUPAC Name]
9-Octadecenoic acid, (2R)-3-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxohexadecyl)oxy]propyl ester, (9Z)- [ACD/Index Name]
[(1S,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-(9Z-Octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)
1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphoinositol-bisphosphate
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
Phosphatidylinositol Diphosphate(18:1/16:0)
Phosphatidylinositol Diphosphate(18:1n9/16:0)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1008.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.8±6.0 kJ/mol
Flash Point: 563.9±37.1 °C
Index of Refraction: 1.526
Molar Refractivity: 242.1±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 12.85
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 29.95
ACD/KOC (pH 5.5): 10.10
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 96.0±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 788.2±5.0 cm3

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