3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-22,23-diium-2-yl]propanoic acid

Systemtic Name: 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-22,23-diium-2-yl]propanoic acid Openeye Name: 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-22,23-diium-2-yl]propanoic acid CAS Name: 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-22,23-diium-2-yl]propanoic acid IUPAC Name: 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-22,23-diium-2-yl]propanoic acid Traditional Name: 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphine-22,23-diium-2-yl]propionic acid Formula: C40H40N4O16+2 MolecularWeight: 832.7628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=C2C(=C(C(=CC3=[NH+]C(=CC4=[NH+]C(=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

Isomeric SMILES

C1=C2C(=C(C(=CC3=[NH+]C(=CC4=[NH+]C(=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

InChI

InChI=1S/C40H38N4O16/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)/p+2