2-[4-(carboxymethyl)-8-[2-[1,1,1,3,3,3-hexakis(fluoranyl)-2-(trifluoromethyl)propan-2-yl]oxy-2-oxidanylidene-ethyl]-11-(phenylmethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanoic acid

Systemtic Name: 2-[4-(carboxymethyl)-8-[2-[1,1,1,3,3,3-hexakis(fluoranyl)-2-(trifluoromethyl)propan-2-yl]oxy-2-oxidanylidene-ethyl]-11-(phenylmethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanoic acid Openeye Name: 2-[11-benzyl-4-(carboxymethyl)-8-[2-oxo-2-[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethoxy]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid CAS Name: 2-[4-(carboxymethyl)-8-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]-11-(phenylmethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid IUPAC Name: 2-[11-benzyl-4-(carboxymethyl)-8-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid Traditional Name: 2-[11-benzyl-4-(carboxymethyl)-8-[2-keto-2-[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethoxy]ethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid Formula: C27H35F9N4O6 MolecularWeight: 682.575629

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC2=CC=CC=C2

Isomeric SMILES

C1CN(CCN(CCCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC2=CC=CC=C2

InChI

InChI=1S/C27H35F9N4O6/c28-25(29,30)24(26(31,32)33,27(34,35)36)46-23(45)19-40-11-5-10-39(18-22(43)44)14-13-38(17-21(41)42)9-4-8-37(12-15-40)16-20-6-2-1-3-7-20/h1-3,6-7H,4-5,8-19H2,(H,41,42)(H,43,44)