gadolinium(3+); 2-[4-(3-octadecanoyloxy-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-octadecanoyloxy-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-(2-hydroxy-3-octadecanoyloxy-propyl)-7,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: gadolinium(3+); 2-[4-[2-hydroxy-3-(1-oxooctadecoxy)propyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate IUPAC Name: gadolinium(3+); 2-[4-(2-hydroxy-3-octadecanoyloxypropyl)-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: gadolinium(3+); 2-[4-(2-hydroxy-3-stearoyloxy-propyl)-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C35H63GdN4O9 MolecularWeight: 841.14612

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)OCC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]

InChI

InChI=1S/C35H66N4O9.Gd/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(47)48-30-31(40)26-36-18-20-37(27-32(41)42)22-24-39(29-34(45)46)25-23-38(21-19-36)28-33(43)44;/h31,40H,2-30H2,1H3,(H,41,42)(H,43,44)(H,45,46);/q;+3/p-3