2-[4,7-bis(carboxymethyl)-10-[3-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonylamino]ethanoylamino]-2-oxidanyl-propyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4,7-bis(carboxymethyl)-10-[3-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonylamino]ethanoylamino]-2-oxidanyl-propyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,7-bis(carboxymethyl)-10-[3-[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetyl]amino]-2-hydroxy-propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,7-bis(carboxymethyl)-10-[3-[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1-oxoethyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[3-[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetyl]amino]-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,7-bis(carboxymethyl)-10-[3-[[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetyl]amino]-2-hydroxy-propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C27H35F17N6O10S MolecularWeight: 958.638854

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(CNC(=O)CNS(=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)O)CC(=O)O)CC(=O)O)CC(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(CNC(=O)CNS(=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)O)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C27H35F17N6O10S/c28-20(29,22(32,33)24(36,37)26(40,41)42)21(30,31)23(34,35)25(38,39)27(43,44)61(59,60)46-10-16(52)45-9-15(51)11-47-1-3-48(12-17(53)54)5-7-50(14-19(57)58)8-6-49(4-2-47)13-18(55)56/h15,46,51H,1-14H2,(H,45,52)(H,53,54)(H,55,56)(H,57,58)