2-[[6-[2-[3-[[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-[2,2,2-tris(fluoranyl)ethyl]sulfamoyl]phenyl]ethylamino]-6-oxidanylidene-hexyl]carbamoyl]-6-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 2-[[6-[2-[3-[[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-[2,2,2-tris(fluoranyl)ethyl]sulfamoyl]phenyl]ethylamino]-6-oxidanylidene-hexyl]carbamoyl]-6-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-6-[[6-oxo-6-[2-[3-[2,2,2-trifluoroethyl-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfamoyl]phenyl]ethylamino]hexyl]carbamoyl]benzoic acid CAS Name: 2-[[[6-[2-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-(2,2,2-trifluoroethyl)sulfamoyl]phenyl]ethylamino]-6-oxohexyl]amino]-oxomethyl]-6-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 2-[[6-[2-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-(2,2,2-trifluoroethyl)sulfamoyl]phenyl]ethylamino]-6-oxohexyl]carbamoyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-6-[[6-keto-6-[2-[3-[2,2,2-trifluoroethyl-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfamoyl]phenyl]ethylamino]hexyl]carbamoyl]benzoic acid Formula: C46H38F9N3O10S MolecularWeight: 995.858649

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)CCNC(=O)CCCCCNC(=O)C3=CC=CC(=C3C(=O)O)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)CCNC(=O)CCCCCNC(=O)C3=CC=CC(=C3C(=O)O)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O

InChI

InChI=1S/C46H38F9N3O10S/c47-43(48,49)25-58(28-13-11-27(12-14-28)44(65,45(50,51)52)46(53,54)55)69(66,67)31-7-4-6-26(22-31)19-21-56-38(61)10-2-1-3-20-57-41(62)35-9-5-8-34(40(35)42(63)64)39-32-17-15-29(59)23-36(32)68-37-24-30(60)16-18-33(37)39/h4-9,11-18,22-24,59,65H,1-3,10,19-21,25H2,(H,56,61)(H,57,62)(H,63,64)