gadolinium(3+); 2-[4-[2-[[4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(trifluoromethyl)phenoxy]carbonylamino]ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate

Systemtic Name: gadolinium(3+); 2-[4-[2-[[4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(trifluoromethyl)phenoxy]carbonylamino]ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: 2-[4,7-bis(2-oxido-2-oxo-ethyl)-10-[2-[[2-(trifluoromethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenoxy]carbonylamino]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-(trifluoromethyl)-4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenoxy]methyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) IUPAC Name: 2-[4,7-bis(2-oxido-2-oxoethyl)-10-[2-[[2-(trifluoromethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]carbonylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Traditional Name: 2-[4,7-bis(2-keto-2-oxido-ethyl)-10-[2-[[2-(trifluoromethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenoxy]carbonylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Formula: C30H41F3GdN5O14 MolecularWeight: 909.91685

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CCNC(=O)OC2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)C(F)(F)F)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

C1CN(CCN(CCN(CCN1CCNC(=O)OC2=C(C=C(C=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(F)(F)F)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C30H44F3N5O14.Gd/c31-30(32,33)19-13-18(50-28-27(48)26(47)25(46)21(17-39)51-28)1-2-20(19)52-29(49)34-3-4-35-5-7-36(14-22(40)41)9-11-38(16-24(44)45)12-10-37(8-6-35)15-23(42)43;/h1-2,13,21,25-28,39,46-48H,3-12,14-17H2,(H,34,49)(H,40,41)(H,42,43)(H,44,45);/q;+3/p-3/t21-,25+,26+,27-,28+;/m1./s1