tetrasodium (E)-2-hexadecylicos-11-enoate sulfate

Systemtic Name: tetrasodium (E)-2-hexadecylicos-11-enoate sulfate Openeye Name: tetrasodium (E)-2-hexadecylicos-11-enoate sulfate CAS Name: tetrasodium (E)-2-hexadecyl-11-eicosenoate sulfate IUPAC Name: tetrasodium (E)-2-hexadecylicos-11-enoate sulfate Traditional Name: tetrasodium (E)-2-cetyleicos-11-enoate sulfate Formula: C72H138Na4O8S MolecularWeight: 1255.8854

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)C(=O)[O-].[O-]S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCC(C(=O)[O-])CCCCCCCC/C=C/CCCCCCCC.CCCCCCCCCCCCCCCCC(C(=O)[O-])CCCCCCCC/C=C/CCCCCCCC.[O-]S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/2C36H70O2.4Na.H2O4S/c2*1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;;;;;1-5(2,3)4/h2*17,19,35H,3-16,18,20-34H2,1-2H3,(H,37,38);;;;;(H2,1,2,3,4)/q;;4*+1;/p-4/b2*19-17+;;;;;