gadolinium(3+); 2-[4-[3-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonylamino]ethanoylamino]-2-oxidanyl-propyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate

Systemtic Name: gadolinium(3+); 2-[4-[3-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonylamino]ethanoylamino]-2-oxidanyl-propyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: gadolinium(3+); 2-[4-[3-[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetyl]amino]-2-hydroxy-propyl]-7,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: gadolinium(3+); 2-[4-[3-[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1-oxoethyl]amino]-2-hydroxypropyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate IUPAC Name: gadolinium(3+); 2-[4-[3-[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetyl]amino]-2-hydroxypropyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: gadolinium(3+); 2-[4-[3-[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetyl]amino]-2-hydroxy-propyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C27H32F17GdN6O10S MolecularWeight: 1112.865034

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(CNC(=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(CNC(=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C27H35F17N6O10S.Gd/c28-20(29,22(32,33)24(36,37)26(40,41)42)21(30,31)23(34,35)25(38,39)27(43,44)61(59,60)46-10-16(52)45-9-15(51)11-47-1-3-48(12-17(53)54)5-7-50(14-19(57)58)8-6-49(4-2-47)13-18(55)56;/h15,46,51H,1-14H2,(H,45,52)(H,53,54)(H,55,56)(H,57,58);/q;+3/p-3