(3S,6S,9S,12S,15S,18S,21S,24S)-3,15,21-tris(4-azanylbutyl)-9-(hydroxymethyl)-6,12-bis(1H-imidazol-5-ylmethyl)-18,24-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

Systemtic Name: (3S,6S,9S,12S,15S,18S,21S,24S)-3,15,21-tris(4-azanylbutyl)-9-(hydroxymethyl)-6,12-bis(1H-imidazol-5-ylmethyl)-18,24-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone Openeye Name: (3S,6S,9S,12S,15S,18S,21S,24S)-3,15,21-tris(4-aminobutyl)-9-(hydroxymethyl)-6,12-bis(1H-imidazol-5-ylmethyl)-18,24-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone CAS Name: (3S,6S,9S,12S,15S,18S,21S,24S)-3,15,21-tris(4-aminobutyl)-9-(hydroxymethyl)-6,12-bis(1H-imidazol-5-ylmethyl)-18,24-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S)-3,15,21-tris(4-aminobutyl)-9-(hydroxymethyl)-6,12-bis(1H-imidazol-5-ylmethyl)-18,24-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone Traditional Name: (3S,6S,9S,12S,15S,18S,21S,24S)-3,15,21-tris(4-aminobutyl)-6,12-bis(1H-imidazol-5-ylmethyl)-18,24-bis(1H-indol-3-ylmethyl)-9-methylol-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-tetraquinone Formula: C55H75N17O9 MolecularWeight: 1118.2925

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2)CC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCCN)CC4=CNC5=CC=CC=C54)CCCCN)CC6=CN=CN6)CO)CC7=CN=CN7)CCCCN

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@H]3C(=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)N[C@H](C(=O)N3)CCCCN)CC4=CNC5=CC=CC=C54)CCCCN)CC6=CN=CN6)CO)CC7=CN=CN7)CCCCN

InChI

InChI=1S/C55H75N17O9/c56-18-8-5-15-40-48(74)68-44(22-33-26-62-39-14-4-2-12-37(33)39)52(78)66-42(17-7-10-20-58)50(76)70-46(24-35-28-60-31-64-35)54(80)72-47(29-73)55(81)71-45(23-34-27-59-30-63-34)53(79)67-41(16-6-9-19-57)49(75)69-43(51(77)65-40)21-32-25-61-38-13-3-1-11-36(32)38/h1-4,11-14,25-28,30-31,40-47,61-62,73H,5-10,15-24,29,56-58H2,(H,59,63)(H,60,64)(H,65,77)(H,66,78)(H,67,79)(H,68,74)(H,69,75)(H,70,76)(H,71,81)(H,72,80)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1