2-[8-[2-[3,5-bis(trifluoromethyl)phenyl]sulfanyloxy-2-oxidanylidene-ethyl]-4-(carboxymethyl)-11-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]ethanoic acid

Systemtic Name: 2-[8-[2-[3,5-bis(trifluoromethyl)phenyl]sulfanyloxy-2-oxidanylidene-ethyl]-4-(carboxymethyl)-11-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]ethanoic acid Openeye Name: 2-[8-[2-[3,5-bis(trifluoromethyl)phenyl]sulfanyloxy-2-oxo-ethyl]-4-(carboxymethyl)-11-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid CAS Name: 2-[8-[2-[[3,5-bis(trifluoromethyl)phenyl]thio]oxy-2-oxoethyl]-4-(carboxymethyl)-11-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid IUPAC Name: 2-[8-[2-[3,5-bis(trifluoromethyl)phenyl]sulfanyloxy-2-oxoethyl]-4-(carboxymethyl)-11-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid Traditional Name: 2-[8-[2-[[3,5-bis(trifluoromethyl)phenyl]thio]oxy-2-keto-ethyl]-4-(carboxymethyl)-11-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid Formula: C26H36F6N4O6S MolecularWeight: 646.642659

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCCN(CCN(CCCN(CC1)CC(=O)OSC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CC(=O)O)CC(=O)O

Isomeric SMILES

CCN1CCCN(CCN(CCCN(CC1)CC(=O)OSC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CC(=O)O)CC(=O)O

InChI

InChI=1S/C26H36F6N4O6S/c1-2-33-5-3-6-34(16-22(37)38)11-12-35(17-23(39)40)7-4-8-36(10-9-33)18-24(41)42-43-21-14-19(25(27,28)29)13-20(15-21)26(30,31)32/h13-15H,2-12,16-18H2,1H3,(H,37,38)(H,39,40)