gadolinium(3+); 3-phenylmethoxy-2-[4,7,10-tris(1-oxidanyl-1-oxidanylidene-3-phenylmethoxy-propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

Systemtic Name: gadolinium(3+); 3-phenylmethoxy-2-[4,7,10-tris(1-oxidanyl-1-oxidanylidene-3-phenylmethoxy-propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid Openeye Name: 3-benzyloxy-2-[4,7,10-tris[1-(benzyloxymethyl)-2-hydroxy-2-oxo-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid; gadolinium(3+) CAS Name: gadolinium(3+); 3-phenylmethoxy-2-[4,7,10-tris(1-hydroxy-1-oxo-3-phenylmethoxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid IUPAC Name: gadolinium(3+); 3-phenylmethoxy-2-[4,7,10-tris(1-hydroxy-1-oxo-3-phenylmethoxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid Traditional Name: 3-benzoxy-2-[4,7,10-tris[1-(benzoxymethyl)-2-hydroxy-2-keto-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]propionic acid; gadolinium(3+) Formula: C48H60GdN4O12+3 MolecularWeight: 1042.2596

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1C(COCC2=CC=CC=C2)C(=O)O)C(COCC3=CC=CC=C3)C(=O)O)C(COCC4=CC=CC=C4)C(=O)O)C(COCC5=CC=CC=C5)C(=O)O.[Gd+3]

Isomeric SMILES

C1CN(CCN(CCN(CCN1C(COCC2=CC=CC=C2)C(=O)O)C(COCC3=CC=CC=C3)C(=O)O)C(COCC4=CC=CC=C4)C(=O)O)C(COCC5=CC=CC=C5)C(=O)O.[Gd+3]

InChI

InChI=1S/C48H60N4O12.Gd/c53-45(54)41(33-61-29-37-13-5-1-6-14-37)49-21-23-50(42(46(55)56)34-62-30-38-15-7-2-8-16-38)25-27-52(44(48(59)60)36-64-32-40-19-11-4-12-20-40)28-26-51(24-22-49)43(47(57)58)35-63-31-39-17-9-3-10-18-39;/h1-20,41-44H,21-36H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60);/q;+3