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

Systemtic Name: 2-[4-[3-[6-[ethyl-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]amino]hexanoylamino]-2-oxidanyl-propyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+) Openeye Name: 2-[4-[3-[6-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]hexanoylamino]-2-hydroxy-propyl]-7,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) CAS Name: 2-[4-[3-[[6-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-1-oxohexyl]amino]-2-hydroxypropyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) IUPAC Name: 2-[4-[3-[6-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]hexanoylamino]-2-hydroxypropyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Traditional Name: 2-[4-[3-[6-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]hexanoylamino]-2-hydroxy-propyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Formula: C33H44F17GdN6O10S MolecularWeight: 1197.024514

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCCCCC(=O)NCC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O)S(=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.[Gd+3]

Isomeric SMILES

CCN(CCCCCC(=O)NCC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O)S(=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.[Gd+3]

InChI

InChI=1S/C33H47F17N6O10S.Gd/c1-2-56(67(65,66)33(49,50)31(44,45)29(40,41)27(36,37)26(34,35)28(38,39)30(42,43)32(46,47)48)7-5-3-4-6-22(58)51-16-21(57)17-52-8-10-53(18-23(59)60)12-14-55(20-25(63)64)15-13-54(11-9-52)19-24(61)62;/h21,57H,2-20H2,1H3,(H,51,58)(H,59,60)(H,61,62)(H,63,64);/q;+3/p-3