[3-butyl-3-ethyl-5-[3-[3-[2-[2-[2-[2-[3-[[3-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-oxidanylidene-azetidin-2-yl]phenyl]methylamino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]-4-oxidanyl-1,1-bis(oxidanylidene)-4,5-dihydro-2H-1$l^{6}-benzothiepin-7-yl]-dimethyl-azanium; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: [3-butyl-3-ethyl-5-[3-[3-[2-[2-[2-[2-[3-[[3-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-oxidanylidene-azetidin-2-yl]phenyl]methylamino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]-4-oxidanyl-1,1-bis(oxidanylidene)-4,5-dihydro-2H-1$l^{6}-benzothiepin-7-yl]-dimethyl-azanium; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: [3-butyl-3-ethyl-5-[3-[3-[2-[2-[2-[2-[3-[[3-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxy-propyl]-4-oxo-azetidin-2-yl]phenyl]methylamino]-3-oxo-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-7-yl]-dimethyl-ammonium; 2,2,2-trifluoroacetate CAS Name: [3-butyl-3-ethyl-5-[3-[[3-[2-[2-[2-[2-[3-[[3-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-azetidinyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropyl]amino]phenyl]-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-7-yl]-dimethylammonium; 2,2,2-trifluoroacetate IUPAC Name: [3-butyl-3-ethyl-5-[3-[3-[2-[2-[2-[2-[3-[[3-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1$l^{6}-benzothiepin-7-yl]-dimethylazanium; 2,2,2-trifluoroacetate Traditional Name: [3-butyl-3-ethyl-5-[3-[3-[2-[2-[2-[2-[3-[[3-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxy-propyl]-4-keto-azetidin-2-yl]benzyl]amino]-3-keto-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]-4-hydroxy-1,1-diketo-4,5-dihydro-2H-1$l^{6}-benzothiepin-7-yl]-dimethyl-ammonium; 2,2,2-trifluoroacetate Formula: C65H81F5N4O14S MolecularWeight: 1269.414056

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)[NH+](C)C)C(C1O)C3=CC(=CC=C3)NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCC4=CC=CC(=C4)C5C(C(=O)N5C6=CC=C(C=C6)F)CCC(C7=CC=C(C=C7)F)O)CC.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)[NH+](C)C)C(C1O)C3=CC(=CC=C3)NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCC4=CC=CC(=C4)C5C(C(=O)N5C6=CC=C(C=C6)F)CCC(C7=CC=C(C=C7)F)O)CC.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C63H80F2N4O12S.C2HF3O2/c1-5-7-28-63(6-2)43-82(75,76)56-25-22-52(68(3)4)41-54(56)59(61(63)73)46-11-9-13-50(40-46)67-58(72)27-30-78-32-34-80-36-38-81-37-35-79-33-31-77-29-26-57(71)66-42-44-10-8-12-47(39-44)60-53(23-24-55(70)45-14-16-48(64)17-15-45)62(74)69(60)51-20-18-49(65)19-21-51;3-2(4,5)1(6)7/h8-22,25,39-41,53,55,59-61,70,73H,5-7,23-24,26-38,42-43H2,1-4H3,(H,66,71)(H,67,72);(H,6,7)