2-[4-[2-[[3-[1,3-bis(oxidanyl)propan-2-ylcarbamoyl]-5-[2,3-bis(oxidanyl)propylcarbamoyl]phenyl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+)

Systemtic Name: 2-[4-[2-[[3-[1,3-bis(oxidanyl)propan-2-ylcarbamoyl]-5-[2,3-bis(oxidanyl)propylcarbamoyl]phenyl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+) Openeye Name: 2-[4-[2-[3-(2,3-dihydroxypropylcarbamoyl)-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]carbamoyl]anilino]-2-oxo-ethyl]-7,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) CAS Name: 2-[4-[2-[3-[(1,3-dihydroxypropan-2-ylamino)-oxomethyl]-5-[(2,3-dihydroxypropylamino)-oxomethyl]anilino]-2-oxoethyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) IUPAC Name: 2-[4-[2-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]-2-oxoethyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Traditional Name: gadolinium(3+); 2-[4-[2-[3-(glycerylcarbamoyl)-5-[(2-hydroxy-1-methylol-ethyl)carbamoyl]anilino]-2-keto-ethyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C30H44GdN7O13 MolecularWeight: 867.95946

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(=O)NC2=CC(=CC(=C2)C(=O)NC(CO)CO)C(=O)NCC(CO)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)NC2=CC(=CC(=C2)C(=O)NC(CO)CO)C(=O)NCC(CO)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C30H47N7O13.Gd/c38-17-23(18-39)33-30(50)21-9-20(29(49)31-12-24(41)19-40)10-22(11-21)32-25(42)13-34-1-3-35(14-26(43)44)5-7-37(16-28(47)48)8-6-36(4-2-34)15-27(45)46;/h9-11,23-24,38-41H,1-8,12-19H2,(H,31,49)(H,32,42)(H,33,50)(H,43,44)(H,45,46)(H,47,48);/q;+3/p-3