ChemSpider 2D Image | (2R)-1-{[{[(3S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(palmitoyloxy)-2-propanyl (9Z)-9-hexadecenoate | C41H80O22P4

(2R)-1-{[{[(3S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(palmitoyloxy)-2-propanyl (9Z)-9-hexadecenoate

  • Molecular FormulaC41H80O22P4
  • Average mass1048.956 Da
  • Monoisotopic mass1048.409180 Da
  • ChemSpider ID24768025
  • 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-{[{[(3S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(palmitoyloxy)-2-propanyl (9Z)-9-hexadecenoate [ACD/IUPAC Name]
(2R)-1-{[{[(3S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(palmitoyloxy)-2-propanyl-(9Z)-9-hexadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-Hexadécénoate de (2R)-1-{[{[(3S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
9-Hexadecenoic acid, (1R)-2-[[[[(3S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy]hydroxyphosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester, (9Z)- [ACD/Index Name]
[(1S,3s)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-Hexadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-trisphosphate)
1-Palmitoyl-2-palmitoleoyl-sn-glycero-3-phosphoinositol-trisphosphate
Phosphatidylinositol Triphosphate(16:0/16:1)
Phosphatidylinositol Triphosphate(16:0/16:1n7)
Phosphatidylinositol Triphosphate(16:0/16:1w7)
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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: 1060.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 175.7±6.0 kJ/mol
Flash Point: 595.0±37.1 °C
Index of Refraction: 1.531
Molar Refractivity: 242.8±0.4 cm3
#H bond acceptors: 22
#H bond donors: 9
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 10.29
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 388 Å2
Polarizability: 96.3±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 784.3±5.0 cm3

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