tricalcium 2-hexadecylnonane-1,2,9-tricarboxylate

Systemtic Name: tricalcium 2-hexadecylnonane-1,2,9-tricarboxylate Openeye Name: tricalcium 2-hexadecylnonane-1,2,9-tricarboxylate CAS Name: tricalcium 2-hexadecylnonane-1,2,9-tricarboxylate IUPAC Name: tricalcium 2-hexadecylnonane-1,2,9-tricarboxylate Traditional Name: tricalcium 2-cetylnonane-1,2,9-tricarboxylate Formula: C56H98Ca3O12 MolecularWeight: 1083.60412

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)[O-])(CC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)[O-])(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)[O-])(CC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)[O-])(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/2C28H52O6.3Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-28(27(33)34,24-26(31)32)23-20-17-14-15-18-21-25(29)30;;;/h2*2-24H2,1H3,(H,29,30)(H,31,32)(H,33,34);;;/q;;3*+2/p-6