(3S,6R,9S,12R,15S,18R)-3-(4-azanylbutyl)-9-(1H-imidazol-5-ylmethyl)-6,15-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-12-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

Systemtic Name: (3S,6R,9S,12R,15S,18R)-3-(4-azanylbutyl)-9-(1H-imidazol-5-ylmethyl)-6,15-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-12-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone Openeye Name: (3S,6R,9S,12R,15S,18R)-3-(4-aminobutyl)-12-benzyl-9-(1H-imidazol-5-ylmethyl)-6,15-bis(1H-indol-3-ylmethyl)-18-isobutyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone CAS Name: (3S,6R,9S,12R,15S,18R)-3-(4-aminobutyl)-9-(1H-imidazol-5-ylmethyl)-6,15-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-12-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone IUPAC Name: (3S,6R,9S,12R,15S,18R)-3-(4-aminobutyl)-12-benzyl-9-(1H-imidazol-5-ylmethyl)-6,15-bis(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone Traditional Name: (3S,6R,9S,12R,15S,18R)-3-(4-aminobutyl)-12-benzyl-9-(1H-imidazol-5-ylmethyl)-6,15-bis(1H-indol-3-ylmethyl)-18-isobutyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-triquinone Formula: C49H59N11O6 MolecularWeight: 898.06286

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CN=CN4)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76

Isomeric SMILES

CC(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)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CN=CN4)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76

InChI

InChI=1S/C49H59N11O6/c1-29(2)20-39-45(62)58-42(23-32-26-53-37-17-9-7-15-35(32)37)48(65)57-40(21-30-12-4-3-5-13-30)46(63)60-43(24-33-27-51-28-54-33)49(66)59-41(22-31-25-52-36-16-8-6-14-34(31)36)47(64)55-38(44(61)56-39)18-10-11-19-50/h3-9,12-17,25-29,38-43,52-53H,10-11,18-24,50H2,1-2H3,(H,51,54)(H,55,64)(H,56,61)(H,57,65)(H,58,62)(H,59,66)(H,60,63)/t38-,39+,40+,41+,42-,43-/m0/s1