2-[4-(carboxymethyl)-7-[2-[2-[[3-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)-5-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]ethylcarbamoyl]phenyl]carbonylamino]ethylamino]-2-oxidanylidene-ethyl]-10-(2-oxidanylidenepropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4-(carboxymethyl)-7-[2-[2-[[3-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)-5-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]ethylcarbamoyl]phenyl]carbonylamino]ethylamino]-2-oxidanylidene-ethyl]-10-(2-oxidanylidenepropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4-acetonyl-7-[2-[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxo-ethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[7-[2-[2-[[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-[oxo-[2-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]ethylamino]methyl]phenyl]-oxomethyl]amino]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[7-[2-[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4-acetonyl-7-[2-[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]-2-keto-ethyl]-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C48H74I3N13O16 MolecularWeight: 1469.89207

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)NCCNC(=O)C2=C(C(=C(C(=C2I)N(C)C(=O)C)I)C(=O)NCCNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O)I

Isomeric SMILES

CC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)NCCNC(=O)C2=C(C(=C(C(=C2I)N(C)C(=O)C)I)C(=O)NCCNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O)I

InChI

InChI=1S/C48H74I3N13O16/c1-32(65)24-57-8-10-58(11-15-61(28-37(71)72)19-18-60(14-9-57)27-36(69)70)25-34(67)52-4-6-54-47(79)41-43(49)42(45(51)46(44(41)50)56(3)33(2)66)48(80)55-7-5-53-35(68)26-59-12-16-62(29-38(73)74)20-22-64(31-40(77)78)23-21-63(17-13-59)30-39(75)76/h4-31H2,1-3H3,(H,52,67)(H,53,68)(H,54,79)(H,55,80)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)