sodium 5-[(2Z)-2-[3-[[3-[1-[(2-chloranyl-4-dodecoxycarbonyl-phenyl)amino]-4,4-dimethyl-1,3-bis(oxidanylidene)pentan-2-yl]oxyphenyl]carbamoyl]-8-(methylsulfonylamino)-4-oxidanylidene-naphthalen-1-ylidene]hydrazinyl]-2-morpholin-4-yl-benzenesulfonate

Systemtic Name: sodium 5-[(2Z)-2-[3-[[3-[1-[(2-chloranyl-4-dodecoxycarbonyl-phenyl)amino]-4,4-dimethyl-1,3-bis(oxidanylidene)pentan-2-yl]oxyphenyl]carbamoyl]-8-(methylsulfonylamino)-4-oxidanylidene-naphthalen-1-ylidene]hydrazinyl]-2-morpholin-4-yl-benzenesulfonate Openeye Name: sodium 5-[(2Z)-2-[3-[[3-[1-[(2-chloro-4-dodecoxycarbonyl-phenyl)carbamoyl]-3,3-dimethyl-2-oxo-butoxy]phenyl]carbamoyl]-8-(methanesulfonamido)-4-oxo-1-naphthylidene]hydrazino]-2-morpholino-benzenesulfonate CAS Name: sodium 5-[(2Z)-2-[3-[[3-[1-[2-chloro-4-[dodecoxy(oxo)methyl]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyanilino]-oxomethyl]-8-(methanesulfonamido)-4-oxo-1-naphthalenylidene]hydrazinyl]-2-(4-morpholinyl)benzenesulfonate IUPAC Name: sodium 5-[(2Z)-2-[3-[[3-[1-(2-chloro-4-dodecoxycarbonylanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]carbamoyl]-8-(methanesulfonamido)-4-oxonaphthalen-1-ylidene]hydrazinyl]-2-morpholin-4-ylbenzenesulfonate Traditional Name: sodium 5-[(N'Z)-N'-[3-[[3-[1-[(2-chloro-4-lauryloxycarbonyl-phenyl)carbamoyl]-2-keto-3,3-dimethyl-butoxy]phenyl]carbamoyl]-4-keto-8-(methanesulfonamido)-1-naphthylidene]hydrazino]-2-morpholino-besylate Formula: C54H64ClN6NaO13S2 MolecularWeight: 1127.69113

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)NC(=O)C(C(=O)C(C)(C)C)OC2=CC=CC(=C2)NC(=O)C3=CC(=NNC4=CC(=C(C=C4)N5CCOCC5)S(=O)(=O)[O-])C6=C(C3=O)C=CC=C6NS(=O)(=O)C)Cl.[Na+]

Isomeric SMILES

CCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)NC(=O)C(C(=O)C(C)(C)C)OC2=CC=CC(=C2)NC(=O)C3=C/C(=N/NC4=CC(=C(C=C4)N5CCOCC5)S(=O)(=O)[O-])/C6=C(C3=O)C=CC=C6NS(=O)(=O)C)Cl.[Na+]

InChI

InChI=1S/C54H65ClN6O13S2.Na/c1-6-7-8-9-10-11-12-13-14-15-28-73-53(66)35-22-24-42(41(55)31-35)57-52(65)49(50(63)54(2,3)4)74-38-19-16-18-36(32-38)56-51(64)40-34-44(47-39(48(40)62)20-17-21-43(47)60-75(5,67)68)59-58-37-23-25-45(46(33-37)76(69,70)71)61-26-29-72-30-27-61;/h16-25,31-34,49,58,60H,6-15,26-30H2,1-5H3,(H,56,64)(H,57,65)(H,69,70,71);/q;+1/p-1/b59-44-;