3-[(2S,5S,8S,11S,14S,17S,20S)-8-[(E)-but-2-enyl]-1,13,20-trimethyl-5,14-bis(2-methylpropyl)-17-[(3-nitro-4-oxidanyl-phenyl)methyl]-3,6,9,12,15,18,21-heptakis(oxidanylidene)-11-[[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-propanamide

Systemtic Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-8-[(E)-but-2-enyl]-1,13,20-trimethyl-5,14-bis(2-methylpropyl)-17-[(3-nitro-4-oxidanyl-phenyl)methyl]-3,6,9,12,15,18,21-heptakis(oxidanylidene)-11-[[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-propanamide Openeye Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-8-[(E)-but-2-enyl]-17-[(4-hydroxy-3-nitro-phenyl)methyl]-5,14-diisobutyl-1,13,20-trimethyl-11-[[1-[1-methyl-1-(oxiran-2-yl)ethyl]indol-3-yl]methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-propanamide CAS Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-8-[(E)-but-2-enyl]-17-[(4-hydroxy-3-nitrophenyl)methyl]-1,13,20-trimethyl-5,14-bis(2-methylpropyl)-11-[[1-[2-(2-oxiranyl)propan-2-yl]-3-indolyl]methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpropanamide IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-8-[(E)-but-2-enyl]-17-[(4-hydroxy-3-nitrophenyl)methyl]-1,13,20-trimethyl-5,14-bis(2-methylpropyl)-11-[[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpropanamide Traditional Name: 3-[(2S,5S,8S,11S,14S,17S,20S)-8-[(E)-but-2-enyl]-17-(4-hydroxy-3-nitro-benzyl)-5,14-diisobutyl-3,6,9,12,15,18,21-heptaketo-1,13,20-trimethyl-11-[[1-[1-methyl-1-(oxiran-2-yl)ethyl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-propionamide Formula: C59H82N12O12 MolecularWeight: 1151.35558

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N1)CC(C)C)CC(C)C(=O)NCCC2=CN=CN2)C)C)CC3=CC(=C(C=C3)O)[N+](=O)[O-])CC(C)C)C)CC4=CN(C5=CC=CC=C54)C(C)(C)C6CO6

Isomeric SMILES

C/C=C/C[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(C)C(=O)NCCC2=CN=CN2)C)C)CC3=CC(=C(C=C3)O)[N+](=O)[O-])CC(C)C)C)CC4=CN(C5=CC=CC=C54)C(C)(C)C6CO6

InChI

InChI=1S/C59H82N12O12/c1-12-13-17-41-52(74)67-44(28-38-30-70(59(8,9)50-31-83-50)45-18-15-14-16-40(38)45)58(80)69(11)47(24-34(4)5)55(77)66-43(26-37-19-20-49(72)46(27-37)71(81)82)53(75)63-36(7)57(79)68(10)48(56(78)65-42(23-33(2)3)54(76)64-41)25-35(6)51(73)61-22-21-39-29-60-32-62-39/h12-16,18-20,27,29-30,32-36,41-44,47-48,50,72H,17,21-26,28,31H2,1-11H3,(H,60,62)(H,61,73)(H,63,75)(H,64,76)(H,65,78)(H,66,77)(H,67,74)/b13-12+/t35?,36-,41-,42-,43-,44-,47-,48-,50?/m0/s1