gadolinium(3+); 2-[7-[1-[[2-[2-[3-methoxy-4-[[2-methoxy-3-[[2-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethanoylamino]carbamoyl]naphthalen-1-yl]methyl]naphthalen-2-yl]carbonylhydrazinyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]-4,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate

Systemtic Name: gadolinium(3+); 2-[7-[1-[[2-[2-[3-methoxy-4-[[2-methoxy-3-[[2-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethanoylamino]carbamoyl]naphthalen-1-yl]methyl]naphthalen-2-yl]carbonylhydrazinyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]-4,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: gadolinium(3+); 2-[7-[2-[[2-[2-[3-methoxy-4-[[2-methoxy-3-[[[2-[2-[4,7,10-tris(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]carbamoyl]-1-naphthyl]methyl]naphthalene-2-carbonyl]hydrazino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-4,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: gadolinium(3+); 2-[7-[1-[[2-[[[3-methoxy-4-[[2-methoxy-3-[oxo-[[1-oxo-2-[[1-oxo-2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]hydrazo]methyl]-1-naphthalenyl]methyl]-2-naphthalenyl]-oxomethyl]hydrazo]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate IUPAC Name: gadolinium(3+); 2-[7-[1-[[2-[2-[3-methoxy-4-[[2-methoxy-3-[[[2-[2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]carbamoyl]naphthalen-1-yl]methyl]naphthalene-2-carbonyl]hydrazinyl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: gadolinium(3+); 2-[7-[2-keto-2-[[2-keto-2-[N'-[3-methoxy-4-[[2-methoxy-3-[[[2-[2-[4,7,10-tris(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]carbamoyl]-1-naphthyl]methyl]-2-naphthoyl]hydrazino]ethyl]amino]-1-methyl-ethyl]-4,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C63H80Gd2N14O20 MolecularWeight: 1667.8911

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC(=O)NNC(=O)C1=CC2=CC=CC=C2C(=C1OC)CC3=C(C(=CC4=CC=CC=C43)C(=O)NNC(=O)CNC(=O)C(C)N5CCN(CCN(CCN(CC5)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])OC)N6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3]

Isomeric SMILES

CC(C(=O)NCC(=O)NNC(=O)C1=CC2=CC=CC=C2C(=C1OC)CC3=C(C(=CC4=CC=CC=C43)C(=O)NNC(=O)CNC(=O)C(C)N5CCN(CCN(CCN(CC5)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])OC)N6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3]

InChI

InChI=1S/C63H86N14O20.2Gd/c1-40(76-25-21-72(36-54(84)85)17-13-70(34-52(80)81)14-18-73(22-26-76)37-55(86)87)60(92)64-32-50(78)66-68-62(94)48-29-42-9-5-7-11-44(42)46(58(48)96-3)31-47-45-12-8-6-10-43(45)30-49(59(47)97-4)63(95)69-67-51(79)33-65-61(93)41(2)77-27-23-74(38-56(88)89)19-15-71(35-53(82)83)16-20-75(24-28-77)39-57(90)91;;/h5-12,29-30,40-41H,13-28,31-39H2,1-4H3,(H,64,92)(H,65,93)(H,66,78)(H,67,79)(H,68,94)(H,69,95)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91);;/q;2*+3/p-6