5-[[2-[[4-[[4-[[2-[[3,5-bis[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]carbamoyl]-2,4,6-tris(bromanyl)phenyl]amino]-2-oxidanylidene-ethyl]carbamoyl]phenyl]carbamoyl]phenyl]amino]-2-oxidanylidene-ethyl]amino]-5-oxidanylidene-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid; gadolinium(3+)

Systemtic Name: 5-[[2-[[4-[[4-[[2-[[3,5-bis[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]carbamoyl]-2,4,6-tris(bromanyl)phenyl]amino]-2-oxidanylidene-ethyl]carbamoyl]phenyl]carbamoyl]phenyl]amino]-2-oxidanylidene-ethyl]amino]-5-oxidanylidene-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid; gadolinium(3+) Openeye Name: 5-[[2-[4-[[4-[[2-[3,5-bis[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2,4,6-tribromo-anilino]-2-oxo-ethyl]carbamoyl]phenyl]carbamoyl]anilino]-2-oxo-ethyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid; gadolinium(3+) CAS Name: 5-[[2-[4-[[4-[[[2-[3,5-bis[[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-oxomethyl]-2,4,6-tribromoanilino]-2-oxoethyl]amino]-oxomethyl]anilino]-oxomethyl]anilino]-2-oxoethyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid; gadolinium(3+) IUPAC Name: 5-[[2-[4-[[4-[[2-[3,5-bis[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2,4,6-tribromoanilino]-2-oxoethyl]carbamoyl]phenyl]carbamoyl]anilino]-2-oxoethyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid; gadolinium(3+) Traditional Name: 5-[[2-[4-[[4-[[2-[3,5-bis[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2,4,6-tribromo-anilino]-2-keto-ethyl]carbamoyl]phenyl]carbamoyl]anilino]-2-keto-ethyl]amino]-5-keto-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]valeric acid; gadolinium(3+) Formula: C69H100Br3GdN11O35+3 MolecularWeight: 2040.547

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(CCC(=O)NCC(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NCC(=O)NC4=C(C(=C(C(=C4Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)O)CC(=O)O.[Gd+3]

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(CCC(=O)NCC(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NCC(=O)NC4=C(C(=C(C(=C4Br)C(=O)N(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)Br)C(=O)N(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)Br)C(=O)O)CC(=O)O.[Gd+3]

InChI

InChI=1S/C69H100Br3N11O35.Gd/c70-53-51(67(115)82(21-37(88)57(105)61(109)41(92)28-84)22-38(89)58(106)62(110)42(93)29-85)54(71)56(55(72)52(53)68(116)83(23-39(90)59(107)63(111)43(94)30-86)24-40(91)60(108)64(112)44(95)31-87)77-47(98)20-74-65(113)32-1-7-35(8-2-32)76-66(114)33-3-5-34(6-4-33)75-46(97)19-73-45(96)10-9-36(69(117)118)81-17-15-79(26-49(101)102)13-11-78(25-48(99)100)12-14-80(16-18-81)27-50(103)104;/h1-8,36-44,57-64,84-95,105-112H,9-31H2,(H,73,96)(H,74,113)(H,75,97)(H,76,114)(H,77,98)(H,99,100)(H,101,102)(H,103,104)(H,117,118);/q;+3/t36?,37-,38-,39-,40-,41+,42+,43+,44+,57+,58+,59+,60+,61+,62+,63+,64+;/m0./s1