gadolinium(3+); 2-[4-[3-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecakis(fluoranyl)decoxy]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-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecakis(fluoranyl)decoxy]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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)acetyl]amino]-2-hydroxy-propyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C29H36F16GdN5O9 MolecularWeight: 1059.848691

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(CNC(=O)COCCC(C(C(C(C(C(C(C(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)COCCC(C(C(C(C(C(C(C(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/C29H39F16N5O9.Gd/c30-22(31)24(34,35)26(38,39)28(42,43)29(44,45)27(40,41)25(36,37)23(32,33)1-10-59-16-18(52)46-11-17(51)12-47-2-4-48(13-19(53)54)6-8-50(15-21(57)58)9-7-49(5-3-47)14-20(55)56;/h17,22,51H,1-16H2,(H,46,52)(H,53,54)(H,55,56)(H,57,58);/q;+3/p-3