disodium [(7S)-28-(2-methoxycarbonylpiperidin-1-yl)-7-methyl-28-oxidanylidene-15-sulfonatooxy-octacosan-14-yl] sulfate

Systemtic Name: disodium [(7S)-28-(2-methoxycarbonylpiperidin-1-yl)-7-methyl-28-oxidanylidene-15-sulfonatooxy-octacosan-14-yl] sulfate Openeye Name: disodium [15-(2-methoxycarbonyl-1-piperidyl)-1-[(7S)-7-methyltridecyl]-15-oxo-2-sulfonatooxy-pentadecyl] sulfate CAS Name: disodium [(7S)-28-(2-methoxycarbonyl-1-piperidinyl)-7-methyl-28-oxo-15-sulfonatooxyoctacosan-14-yl] sulfate IUPAC Name: disodium [(7S)-28-(2-methoxycarbonylpiperidin-1-yl)-7-methyl-28-oxo-15-sulfonatooxyoctacosan-14-yl] sulfate Traditional Name: disodium [15-(2-carbomethoxypiperidino)-15-keto-1-[(7S)-7-methyltridecyl]-2-sulfato-pentadecyl] sulfate Formula: C36H67NNa2O11S2 MolecularWeight: 800.02682

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C)CCCCCCC(C(CCCCCCCCCCCCC(=O)N1CCCCC1C(=O)OC)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCCCCC[C@H](C)CCCCCCC(C(CCCCCCCCCCCCC(=O)N1CCCCC1C(=O)OC)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C36H69NO11S2.2Na/c1-4-5-6-17-24-31(2)25-18-15-16-20-28-34(48-50(43,44)45)33(47-49(40,41)42)27-19-13-11-9-7-8-10-12-14-21-29-35(38)37-30-23-22-26-32(37)36(39)46-3;;/h31-34H,4-30H2,1-3H3,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/t31-,32?,33?,34?;;/m0../s1