2-[4-[2-[[3-[1,3-bis(oxidanyl)propan-2-ylcarbamoyl]-5-[2,3-bis(oxidanyl)propylcarbamoyl]-2-methyl-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]-2-methyl-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-[5-(2,3-dihydroxypropylcarbamoyl)-3-[[2-hydroxy-1-(hydroxymethyl)ethyl]carbamoyl]-2-methyl-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]-2-methylanilino]-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)-2-methylanilino]-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-[5-(glycerylcarbamoyl)-3-[(2-hydroxy-1-methylol-ethyl)carbamoyl]-2-methyl-anilino]-2-keto-ethyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C31H46GdN7O13 MolecularWeight: 881.98604

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1NC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NCC(CO)O)C(=O)NC(CO)CO.[Gd+3]

Isomeric SMILES

CC1=C(C=C(C=C1NC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NCC(CO)O)C(=O)NC(CO)CO.[Gd+3]

InChI

InChI=1S/C31H49N7O13.Gd/c1-20-24(31(51)33-22(17-39)18-40)10-21(30(50)32-12-23(42)19-41)11-25(20)34-26(43)13-35-2-4-36(14-27(44)45)6-8-38(16-29(48)49)9-7-37(5-3-35)15-28(46)47;/h10-11,22-23,39-42H,2-9,12-19H2,1H3,(H,32,50)(H,33,51)(H,34,43)(H,44,45)(H,46,47)(H,48,49);/q;+3/p-3