iron(3+); 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-12,18-dimethyl-2,3,8,9,13,17-hexahydro-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid

Systemtic Name: iron(3+); 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-12,18-dimethyl-2,3,8,9,13,17-hexahydro-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid Openeye Name: ferric 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-12,18-dimethyl-2,3,8,9,13,17-hexahydro-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid CAS Name: iron(3+); 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-12,18-dimethyl-2,3,8,9,13,17-hexahydro-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid IUPAC Name: iron(3+); 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-12,18-dimethyl-2,3,8,9,13,17-hexahydro-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid Traditional Name: ferric 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-12,18-dimethyl-2,3,8,9,13,17-hexahydro-1H-porphine-21,22,24-triid-2-yl]propionic acid Formula: C42H49FeN4O16 MolecularWeight: 921.70066

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C2=CC3=NC(=CC4C(C(=C([N-]4)C=C5C(C(C([N-]5)C=C1[N-]2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O.[Fe+3]

Isomeric SMILES

CC1(C(C2=CC3=NC(=CC4C(C(=C([N-]4)C=C5C(C(C([N-]5)C=C1[N-]2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O.[Fe+3]

InChI

InChI=1S/C42H50N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-30-24(6-10-36(53)54)42(2,18-40(61)62)32(46-30)16-28-22(12-38(57)58)19(3-7-33(47)48)25(43-28)13-26-21(11-37(55)56)20(4-8-34(49)50)27(44-26)15-31(41)45-29;/h13-16,20-24,27-28H,3-12,17-18H2,1-2H3,(H9,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-2;+3/p-1