(2S)-3-[(Hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-Trihydroxy-4,5-Bis(Phosphonooxy)Cyclohexyl]Oxy}Phosphoryl)Oxy]-1,2-Propanediyl Dihexadecanoate

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Properties Simple | Detailed

Formula C41H81O19P3
IUPAC Name [(2s)-3-[[(1r,2s,3r,4r,5s,6r)-3,4-bis(dihydroxyphosphoryloxy)-2,5,6-trihydroxy-cyclohexoxy]-hydroxy-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate
Molecular Mass 970.992 g·mol−1
Heat of Formation -5079.9 ± 16.7 kJ·mol−1
Dipole Moment 3.86 ± 1.08 D
Volume 1171.05 Å 3
Surface Area 991.54 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy -0.46 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s)-2-hexadecanoyloxy-3-[hydroxy-[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] hexadecanoate
  • [(2s)-2-hexadecanoyloxy-3-[hydroxy-[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
  • [(2s)-2-hexadecanoyloxy-3-[hydroxy-[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
  • hexadecanoic acid [(2s)-3-[hydroxy-[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexoxy]phosphoryl]oxy-2-(1-oxohexadecoxy)propyl] ester
  • palmitic acid [(2s)-2-hexadecanoyloxy-3-[hydroxy-[(1r,2r,3s,4r,5r,6s)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] ester
InChIKey HKWJHKSHEWVOSS-MVLQGUJPSA-N
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