(2E)-3-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]oxy-6-oxidanylidene-hexyl]-2-[[(3Z)-3-[[1,1-dimethyl-3-[2-(methylsulfonylamino)-2-oxidanylidene-ethyl]-7-sulfo-benzo[e]indol-3-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopentyl]methylidene]-1,1-dimethyl-benzo[e]indole-7-sulfonic acid

Systemtic Name: (2E)-3-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]oxy-6-oxidanylidene-hexyl]-2-[[(3Z)-3-[[1,1-dimethyl-3-[2-(methylsulfonylamino)-2-oxidanylidene-ethyl]-7-sulfo-benzo[e]indol-3-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopentyl]methylidene]-1,1-dimethyl-benzo[e]indole-7-sulfonic acid Openeye Name: (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxo-hexyl]-2-[[(3Z)-3-[[3-[2-(methanesulfonamido)-2-oxo-ethyl]-1,1-dimethyl-7-sulfo-benzo[e]indol-3-ium-2-yl]methylene]-2-sulfanyl-4,5-dithioxo-cyclopentyl]methylene]-1,1-dimethyl-benzo[e]indole-7-sulfonic acid CAS Name: (2E)-3-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-2-[[(3Z)-2-mercapto-3-[[3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethyl-7-sulfo-2-benzo[e]indol-3-iumyl]methylidene]-4,5-bis(sulfanylidene)cyclopentyl]methylidene]-1,1-dimethyl-7-benzo[e]indolesulfonic acid IUPAC Name: (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[(3Z)-3-[[3-[2-(methanesulfonamido)-2-oxoethyl]-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]methylidene]-2-sulfanyl-4,5-bis(sulfanylidene)cyclopentyl]methylidene]-1,1-dimethylbenzo[e]indole-7-sulfonic acid Traditional Name: (2E)-2-[[(3Z)-3-[[3-[2-keto-2-(methanesulfonamido)ethyl]-1,1-dimethyl-7-sulfo-benz[e]indol-3-ium-2-yl]methylene]-2-mercapto-4,5-dithioxo-cyclopentyl]methylene]-3-(6-keto-6-succinimidooxy-hexyl)-1,1-dimethyl-benz[e]indole-7-sulfonic acid Formula: C48H49N4O13S6+ MolecularWeight: 1082.31166

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(=CC2C(C(=CC3=[N+](C4=C(C3(C)C)C5=C(C=C4)C=C(C=C5)S(=O)(=O)O)CC(=O)NS(=O)(=O)C)C(=S)C2=S)S)N(C6=C1C7=C(C=C6)C=C(C=C7)S(=O)(=O)O)CCCCCC(=O)ON8C(=O)CCC8=O)C

Isomeric SMILES

CC1(/C(=C\C2C(/C(=C/C3=[N+](C4=C(C3(C)C)C5=C(C=C4)C=C(C=C5)S(=O)(=O)O)CC(=O)NS(=O)(=O)C)/C(=S)C2=S)S)/N(C6=C1C7=C(C=C6)C=C(C=C7)S(=O)(=O)O)CCCCCC(=O)ON8C(=O)CCC8=O)C

InChI

InChI=1S/C48H48N4O13S6/c1-47(2)36(50(20-8-6-7-9-41(56)65-52-39(54)18-19-40(52)55)34-16-10-26-21-28(70(59,60)61)12-14-30(26)42(34)47)23-32-44(66)33(46(68)45(32)67)24-37-48(3,4)43-31-15-13-29(71(62,63)64)22-27(31)11-17-35(43)51(37)25-38(53)49-69(5,57)58/h10-17,21-24,32,44H,6-9,18-20,25H2,1-5H3,(H3-,49,53,59,60,61,62,63,64,66)/p+1/b33-24-,36-23+