2-[4,10-bis(carboxymethyl)-7-[1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosakis(fluoranyl)-9-oxidanyl-hexadecan-8-yl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4,10-bis(carboxymethyl)-7-[1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosakis(fluoranyl)-9-oxidanyl-hexadecan-8-yl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,10-bis(carboxymethyl)-7-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)nonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,10-bis(carboxymethyl)-7-(1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluoro-9-hydroxyhexadecan-8-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-(1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluoro-9-hydroxyhexadecan-8-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,10-bis(carboxymethyl)-7-[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)nonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C30H32F26N4O7 MolecularWeight: 1054.556163

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC(=O)O

InChI

InChI=1S/C30H32F26N4O7/c31-19(32,21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)53)9-14(15(61)10-20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(54,55)56)60-7-5-58(12-17(64)65)3-1-57(11-16(62)63)2-4-59(6-8-60)13-18(66)67/h14-15,61H,1-13H2,(H,62,63)(H,64,65)(H,66,67)