(3S,6R,9S,12R,15S,18R)-3-(4-azanylbutyl)-9-(1H-imidazol-5-ylmethyl)-6,15-bis(1H-indol-3-ylmethyl)-12,18-bis(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)-12,18-bis(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)-12,18-dibenzyl-9-(1H-imidazol-5-ylmethyl)-6,15-bis(1H-indol-3-ylmethyl)-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)-12,18-bis(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)-12,18-dibenzyl-9-(1H-imidazol-5-ylmethyl)-6,15-bis(1H-indol-3-ylmethyl)-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)-12,18-dibenzyl-9-(1H-imidazol-5-ylmethyl)-6,15-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-triquinone Formula: C52H57N11O6 MolecularWeight: 932.07908

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CN=CN5)CC6=CC=CC=C6)CC7=CNC8=CC=CC=C87

Isomeric SMILES

C1=CC=C(C=C1)C[C@@H]2C(=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)N2)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CN=CN5)CC6=CC=CC=C6)CC7=CNC8=CC=CC=C87

InChI

InChI=1S/C52H57N11O6/c53-22-12-11-21-41-47(64)59-42(23-32-13-3-1-4-14-32)48(65)61-45(26-35-29-56-40-20-10-8-18-38(35)40)51(68)60-43(24-33-15-5-2-6-16-33)49(66)63-46(27-36-30-54-31-57-36)52(69)62-44(50(67)58-41)25-34-28-55-39-19-9-7-17-37(34)39/h1-10,13-20,28-31,41-46,55-56H,11-12,21-27,53H2,(H,54,57)(H,58,67)(H,59,64)(H,60,68)(H,61,65)(H,62,69)(H,63,66)/t41-,42+,43+,44+,45-,46-/m0/s1