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)octylsulfonyl-(phenylmethyl)amino]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)octylsulfonyl-(phenylmethyl)amino]ethanoylamino]-2-oxidanyl-propyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: 2-[4-[3-[[2-[benzyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetyl]amino]-2-hydroxy-propyl]-7,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) 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-heptadecafluorooctylsulfonyl-(phenylmethyl)amino]-1-oxoethyl]amino]-2-hydroxypropyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate IUPAC Name: 2-[4-[3-[[2-[benzyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetyl]amino]-2-hydroxypropyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Traditional Name: 2-[4-[3-[[2-[benzyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetyl]amino]-2-hydroxy-propyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Formula: C34H38F17GdN6O10S MolecularWeight: 1202.987574

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(CNC(=O)CN(CC2=CC=CC=C2)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)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(CNC(=O)CN(CC2=CC=CC=C2)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)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C34H41F17N6O10S.Gd/c35-27(36,29(39,40)31(43,44)33(47,48)49)28(37,38)30(41,42)32(45,46)34(50,51)68(66,67)57(15-21-4-2-1-3-5-21)17-23(59)52-14-22(58)16-53-6-8-54(18-24(60)61)10-12-56(20-26(64)65)13-11-55(9-7-53)19-25(62)63;/h1-5,22,58H,6-20H2,(H,52,59)(H,60,61)(H,62,63)(H,64,65);/q;+3/p-3