gallium 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,22-dihydroporphyrin-2-yl]propanoic acid

Systemtic Name: gallium 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,22-dihydroporphyrin-2-yl]propanoic acid Openeye Name: gallium 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,22-dihydroporphyrin-2-yl]propanoic acid CAS Name: gallium 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,22-dihydroporphyrin-2-yl]propanoic acid IUPAC Name: gallium 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,22-dihydroporphyrin-2-yl]propanoic acid Traditional Name: gallium 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,22-dihydroporphin-2-yl]propionic acid Formula: C40H38GaN4O16+3 MolecularWeight: 900.46992

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Descriptors Computed from Structure

Canonical SMILES:

C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)N2)CCC(=O)O)CC(=O)O.[Ga+3]

Isomeric SMILES

C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)N2)CCC(=O)O)CC(=O)O.[Ga+3]

InChI

InChI=1S/C40H38N4O16.Ga/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29;/h13-16,41-42H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60);/q;+3