iron(3+); 2-methyl-3,4,5-tris(oxidanyl)benzoate; octadecanoate

Systemtic Name: iron(3+); 2-methyl-3,4,5-tris(oxidanyl)benzoate; octadecanoate Openeye Name: diferric; octadecanoate; 3,4,5-trihydroxy-2-methyl-benzoate CAS Name: iron(3+); octadecanoate; 3,4,5-trihydroxy-2-methylbenzoate IUPAC Name: iron(3+); octadecanoate; 3,4,5-trihydroxy-2-methylbenzoate Traditional Name: diferric; stearate; 3,4,5-trihydroxy-2-methyl-benzoate Formula: C78H126Fe2O21 MolecularWeight: 1511.51244

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CC1=C(C(=C(C=C1C(=O)[O-])O)O)O.CC1=C(C(=C(C=C1C(=O)[O-])O)O)O.CC1=C(C(=C(C=C1C(=O)[O-])O)O)O.[Fe+3].[Fe+3]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CC1=C(C(=C(C=C1C(=O)[O-])O)O)O.CC1=C(C(=C(C=C1C(=O)[O-])O)O)O.CC1=C(C(=C(C=C1C(=O)[O-])O)O)O.[Fe+3].[Fe+3]

InChI

InChI=1S/3C18H36O2.3C8H8O5.2Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-4(8(12)13)2-5(9)7(11)6(3)10;;/h3*2-17H2,1H3,(H,19,20);3*2,9-11H,1H3,(H,12,13);;/q;;;;;;2*+3/p-6