2-[4,7-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-10-[2-oxidanylidene-2-[2-[[2,4,6-tris(iodanyl)-3-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]-5-[2-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]ethylcarbamoyl]phenyl]carbonylamino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+)

Systemtic Name: 2-[4,7-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-10-[2-oxidanylidene-2-[2-[[2,4,6-tris(iodanyl)-3-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]-5-[2-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]ethylcarbamoyl]phenyl]carbonylamino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+) Openeye Name: 2-[4,7-bis(2-oxido-2-oxo-ethyl)-10-[2-oxo-2-[2-[[2,4,6-triiodo-3-[[2-[4,7,10-tris(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[[2-[4,7,10-tris(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) CAS Name: 2-[4,7-bis(2-oxido-2-oxoethyl)-10-[2-oxo-2-[2-[[oxo-[2,4,6-triiodo-3-[oxo-[2-[[1-oxo-2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]ethylamino]methyl]-5-[[1-oxo-2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]phenyl]methyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) IUPAC Name: 2-[4,7-bis(2-oxido-2-oxoethyl)-10-[2-oxo-2-[2-[[2,4,6-triiodo-3-[[2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[[2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Traditional Name: 2-[4,7-bis(2-keto-2-oxido-ethyl)-10-[2-keto-2-[2-[[2,4,6-triiodo-3-[[2-[4,7,10-tris(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-[2-[[2-[4,7,10-tris(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Formula: C60H85Gd3I3N17O23 MolecularWeight: 2264.88041

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(=O)NCCNC(=O)C2=C(C(=C(C(=C2I)NC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])I)C(=O)NCCNC(=O)CN4CCN(CCN(CCN(CC4)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])I)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3].[Gd+3]

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)NCCNC(=O)C2=C(C(=C(C(=C2I)NC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])I)C(=O)NCCNC(=O)CN4CCN(CCN(CCN(CC4)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])I)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3].[Gd+3]

InChI

InChI=1S/C60H94I3N17O23.3Gd/c61-55-53(59(102)66-3-1-64-41(81)29-69-5-11-72(32-44(84)85)17-23-78(38-50(96)97)24-18-73(12-6-69)33-45(86)87)56(62)58(68-43(83)31-71-9-15-76(36-48(92)93)21-27-80(40-52(100)101)28-22-77(16-10-71)37-49(94)95)57(63)54(55)60(103)67-4-2-65-42(82)30-70-7-13-74(34-46(88)89)19-25-79(39-51(98)99)26-20-75(14-8-70)35-47(90)91;;;/h1-40H2,(H,64,81)(H,65,82)(H,66,102)(H,67,103)(H,68,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101);;;/q;3*+3/p-9