3-octadecoxycarbonyl-3-sulfo-butane-1,1,4-tricarboxylic acid

Systemtic Name: 3-octadecoxycarbonyl-3-sulfo-butane-1,1,4-tricarboxylic acid Openeye Name: 3-octadecoxycarbonyl-3-sulfo-butane-1,1,4-tricarboxylic acid CAS Name: 3-[octadecoxy(oxo)methyl]-3-sulfobutane-1,1,4-tricarboxylic acid IUPAC Name: 3-octadecoxycarbonyl-3-sulfobutane-1,1,4-tricarboxylic acid Traditional Name: 3-stearyloxycarbonyl-3-sulfo-butane-1,1,4-tricarboxylic acid Formula: C26H46O11S MolecularWeight: 566.70184

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC(=O)C(CC(C(=O)O)C(=O)O)(CC(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(CC(C(=O)O)C(=O)O)(CC(=O)O)S(=O)(=O)O

InChI

InChI=1S/C26H46O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37-25(33)26(20-22(27)28,38(34,35)36)19-21(23(29)30)24(31)32/h21H,2-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,34,35,36)