pentasodium [(1R,2R,4R,5S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxy-2,4,6-tris(oxidanyl)-5-phosphonatooxy-cyclohexyl] phosphate

Systemtic Name: pentasodium [(1R,2R,4R,5S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxy-2,4,6-tris(oxidanyl)-5-phosphonatooxy-cyclohexyl] phosphate Openeye Name: pentasodium [(1R,2R,4R,5S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxido-phosphoryl]oxy-2,4,6-trihydroxy-5-phosphonatooxy-cyclohexyl] phosphate CAS Name: pentasodium [(1R,2R,4R,5S)-3-[[(2R)-2,3-bis(1-oxooctoxy)propoxy]-oxidophosphoryl]oxy-2,4,6-trihydroxy-5-phosphonatooxycyclohexyl] phosphate IUPAC Name: pentasodium [(1R,2R,4R,5S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,6-trihydroxy-5-phosphonatooxycyclohexyl] phosphate Traditional Name: pentasodium [(1R,2R,4R,5S)-3-[[(2R)-2,3-dicaprylyloxypropoxy]-oxido-phosphoryl]oxy-2,4,6-trihydroxy-5-phosphato-cyclohexyl] phosphate Formula: C25H44Na5O19P3 MolecularWeight: 856.475593

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O)OC(=O)CCCCCCC.[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O)OC(=O)CCCCCCC.[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C25H49O19P3.5Na/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36;;;;;/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36);;;;;/q;5*+1/p-5/t17-,20?,21-,22-,23-,24+,25?;;;;;/m1...../s1