3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-porphyrin-22,24-diid-2-yl]propanoate; gadolinium(3+)

Systemtic Name: 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-porphyrin-22,24-diid-2-yl]propanoate; gadolinium(3+) Openeye Name: 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-porphyrin-22,24-diid-2-yl]propanoate; gadolinium(3+) CAS Name: 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2-porphyrin-22,24-diidyl]propanoate; gadolinium(3+) IUPAC Name: 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-22,24-diid-2-yl]propanoate; gadolinium(3+) Traditional Name: 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-porphine-22,24-diid-2-yl]propionate; gadolinium(3+) Formula: C34H35GdN4O6 MolecularWeight: 752.9149

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C(C)O)C)C(C)O)C(=C3CCC(=O)[O-])C)CCC(=O)O.[Gd+3]

Isomeric SMILES

CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C(C)O)C)C(C)O)C(=C3CCC(=O)[O-])C)CCC(=O)O.[Gd+3]

InChI

InChI=1S/C34H38N4O6.Gd/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,39-40H,7-10H2,1-6H3,(H4,35,36,37,38,41,42,43,44);/q;+3/p-3