gadolinium(3+); 2-[4-[2-[[2-[2-[3-methoxy-4-[[2-methoxy-3-[[2-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]ethanoylamino]carbamoyl]naphthalen-1-yl]methyl]naphthalen-2-yl]carbonylhydrazinyl]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate

Systemtic Name: gadolinium(3+); 2-[4-[2-[[2-[2-[3-methoxy-4-[[2-methoxy-3-[[2-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]ethanoylamino]carbamoyl]naphthalen-1-yl]methyl]naphthalen-2-yl]carbonylhydrazinyl]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: gadolinium(3+); 2-[4-[2-[[2-[2-[3-methoxy-4-[[2-methoxy-3-[[[2-[[2-[4,7,10-tris(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]carbamoyl]-1-naphthyl]methyl]naphthalene-2-carbonyl]hydrazino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-7,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: gadolinium(3+); 2-[4-[2-[[2-[[[3-methoxy-4-[[2-methoxy-3-[oxo-[[1-oxo-2-[[1-oxo-2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]ethyl]hydrazo]methyl]-1-naphthalenyl]methyl]-2-naphthalenyl]-oxomethyl]hydrazo]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate IUPAC Name: gadolinium(3+); 2-[4-[2-[[2-[2-[3-methoxy-4-[[2-methoxy-3-[[[2-[[2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]carbamoyl]naphthalen-1-yl]methyl]naphthalene-2-carbonyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: gadolinium(3+); 2-[4-[2-keto-2-[[2-keto-2-[N'-[3-methoxy-4-[[2-methoxy-3-[[[2-[[2-[4,7,10-tris(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]carbamoyl]-1-naphthyl]methyl]-2-naphthoyl]hydrazino]ethyl]amino]ethyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C61H76Gd2N14O20 MolecularWeight: 1639.83794

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C2=CC=CC=C2C=C1C(=O)NNC(=O)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC4=C(C(=CC5=CC=CC=C54)C(=O)NNC(=O)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])OC.[Gd+3].[Gd+3]

Isomeric SMILES

COC1=C(C2=CC=CC=C2C=C1C(=O)NNC(=O)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC4=C(C(=CC5=CC=CC=C54)C(=O)NNC(=O)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])OC.[Gd+3].[Gd+3]

InChI

InChI=1S/C61H82N14O20.2Gd/c1-94-58-44(42-9-5-3-7-40(42)27-46(58)60(92)66-64-48(76)30-62-50(78)32-68-11-15-70(34-52(80)81)19-23-74(38-56(88)89)24-20-71(16-12-68)35-53(82)83)29-45-43-10-6-4-8-41(43)28-47(59(45)95-2)61(93)67-65-49(77)31-63-51(79)33-69-13-17-72(36-54(84)85)21-25-75(39-57(90)91)26-22-73(18-14-69)37-55(86)87;;/h3-10,27-28H,11-26,29-39H2,1-2H3,(H,62,78)(H,63,79)(H,64,76)(H,65,77)(H,66,92)(H,67,93)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91);;/q;2*+3/p-6