[2-[[(Z)-2-[(3aS,8bS)-8b-[(3aR,8bR)-3-methyl-5-[(Z)-4-[methyl-(4-methylphenyl)sulfonyl-amino]-1-oxidanylidene-1-[(phenylmethyl)-[2-(trifluoromethylsulfonyloxy)phenyl]amino]but-2-en-2-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-4-[methyl-(4-methylphenyl)sulfonyl-amino]but-2-enoyl]-(phenylmethyl)amino]phenyl] tris(fluoranyl)methanesulfonate

Systemtic Name: [2-[[(Z)-2-[(3aS,8bS)-8b-[(3aR,8bR)-3-methyl-5-[(Z)-4-[methyl-(4-methylphenyl)sulfonyl-amino]-1-oxidanylidene-1-[(phenylmethyl)-[2-(trifluoromethylsulfonyloxy)phenyl]amino]but-2-en-2-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-4-[methyl-(4-methylphenyl)sulfonyl-amino]but-2-enoyl]-(phenylmethyl)amino]phenyl] tris(fluoranyl)methanesulfonate Openeye Name: [2-[[(Z)-2-[(3aS,8bS)-8b-[(3aR,8bR)-5-[(Z)-1-[benzyl-[2-(trifluoromethylsulfonyloxy)phenyl]carbamoyl]-3-[methyl(p-tolylsulfonyl)amino]prop-1-enyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-4-[methyl(p-tolylsulfonyl)amino]but-2-enoyl]-benzyl-amino]phenyl] trifluoromethanesulfonate CAS Name: trifluoromethanesulfonic acid [2-[[(Z)-2-[(3aS,8bS)-8b-[(3aR,8bR)-3-methyl-5-[(Z)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-oxo-1-[N-(phenylmethyl)-2-(trifluoromethylsulfonyloxy)anilino]but-2-en-2-yl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-4-[methyl-(4-methylphenyl)sulfonylamino]-1-oxobut-2-enyl]-(phenylmethyl)amino]phenyl] ester IUPAC Name: [2-[[(Z)-2-[(3aS,8bS)-8b-[(3aR,8bR)-5-[(Z)-1-[N-benzyl-2-(trifluoromethylsulfonyloxy)anilino]-4-[methyl-(4-methylphenyl)sulfonylamino]-1-oxobut-2-en-2-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-4-[methyl-(4-methylphenyl)sulfonylamino]but-2-enoyl]-benzylamino]phenyl] trifluoromethanesulfonate Traditional Name: trifluoromethanesulfonic acid [2-[[(Z)-2-[(3aS,8bS)-8b-[(3aR,8bR)-5-[(Z)-1-[benzyl-(2-triflyloxyphenyl)carbamoyl]-3-[methyl(tosyl)amino]prop-1-enyl]-3-methyl-1,2,3a,4-tetrahydropyrrol[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrol[2,3-b]indol-5-yl]-4-[methyl(tosyl)amino]but-2-enoyl]-benzyl-amino]phenyl] ester Formula: C74H72F6N8O12S4 MolecularWeight: 1507.660299

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(C)CC=C(C2=C3C(=CC=C2)C4(CCN(C4N3)C)C56CCN(C5NC7=C(C=CC=C67)C(=CCN(C)S(=O)(=O)C8=CC=C(C=C8)C)C(=O)N(CC9=CC=CC=C9)C1=CC=CC=C1OS(=O)(=O)C(F)(F)F)C)C(=O)N(CC1=CC=CC=C1)C1=CC=CC=C1OS(=O)(=O)C(F)(F)F

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(C/C=C(\C(=O)N(C2=CC=CC=C2OS(=O)(=O)C(F)(F)F)CC3=CC=CC=C3)/C4=C5N[C@@H]6N(CC[C@@]6(C5=CC=C4)[C@]78C9=CC=CC(=C9N[C@H]7N(CC8)C)/C(=C/CN(S(=O)(=O)C1=CC=C(C=C1)C)C)/C(=O)N(C1=CC=CC=C1OS(=O)(=O)C(F)(F)F)CC1=CC=CC=C1)C)C

InChI

InChI=1S/C74H72F6N8O12S4/c1-49-31-35-53(36-32-49)101(91,92)85(5)43-39-57(67(89)87(47-51-19-9-7-10-20-51)61-27-13-15-29-63(61)99-103(95,96)73(75,76)77)55-23-17-25-59-65(55)81-69-71(59,41-45-83(69)3)72-42-46-84(4)70(72)82-66-56(24-18-26-60(66)72)58(40-44-86(6)102(93,94)54-37-33-50(2)34-38-54)68(90)88(48-52-21-11-8-12-22-52)62-28-14-16-30-64(62)100-104(97,98)74(78,79)80/h7-40,69-70,81-82H,41-48H2,1-6H3/b57-39-,58-40-/t69-,70+,71+,72-