2-[4,10-bis(carboxymethyl)-7-[1-[[2-[[6-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]piperazin-1-yl]-6-oxidanylidene-5-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethanoylamino]hexyl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid; gadolinium(3+)

Systemtic Name: 2-[4,10-bis(carboxymethyl)-7-[1-[[2-[[6-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]piperazin-1-yl]-6-oxidanylidene-5-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethanoylamino]hexyl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid; gadolinium(3+) Openeye Name: 2-[4,10-bis(carboxymethyl)-7-[2-[[2-[[6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-6-oxo-5-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]hexyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid; gadolinium(3+) CAS Name: 2-[4,10-bis(carboxymethyl)-7-[1-[[2-[[6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1-piperazinyl]-6-oxo-5-[[1-oxo-2-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]amino]hexyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid; gadolinium(3+) IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[1-[[2-[[6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-6-oxo-5-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]hexyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid; gadolinium(3+) Traditional Name: 2-[4,10-bis(carboxymethyl)-7-[2-[[2-[[6-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazino]-6-keto-5-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]hexyl]amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid; gadolinium(3+) Formula: C56H83F17GdN14O19S+3 MolecularWeight: 1768.628474

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC(=O)NCCCCC(C(=O)N1CCN(CC1)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)CNC(=O)C(C)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)N3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O.[Gd+3]

Isomeric SMILES

CC(C(=O)NCC(=O)NCCCCC(C(=O)N1CCN(CC1)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)CNC(=O)C(C)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)N3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O.[Gd+3]

InChI

InChI=1S/C56H83F17N14O19S.Gd/c1-35(84-19-15-80(31-42(94)95)11-7-78(29-40(90)91)8-12-81(16-20-84)32-43(96)97)46(102)75-27-38(88)74-6-4-3-5-37(77-39(89)28-76-47(103)36(2)85-21-17-82(33-44(98)99)13-9-79(30-41(92)93)10-14-83(18-22-85)34-45(100)101)48(104)86-23-25-87(26-24-86)107(105,106)56(72,73)54(67,68)52(63,64)50(59,60)49(57,58)51(61,62)53(65,66)55(69,70)71;/h35-37H,3-34H2,1-2H3,(H,74,88)(H,75,102)(H,76,103)(H,77,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101);/q;+3