(3S,6S,9S,12S,15S,18S,21S,24S)-3,9-bis(4-azanylbutyl)-15,21-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12,24-bis(phenylmethyl)-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)-3,9-bis(4-azanylbutyl)-15,21-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12,24-bis(phenylmethyl)-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)-3,21-bis(4-aminobutyl)-6,18-dibenzyl-9,15-bis[(4-hydroxyphenyl)methyl]-24-(1H-imidazol-5-ylmethyl)-12-(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)-3,9-bis(4-aminobutyl)-15,21-bis[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-12,24-bis(phenylmethyl)-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)-3,21-bis(4-aminobutyl)-6,18-dibenzyl-9,15-bis[(4-hydroxyphenyl)methyl]-24-(1H-imidazol-5-ylmethyl)-12-(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)-3,21-bis(4-aminobutyl)-6,18-dibenzyl-9,15-bis(4-hydroxybenzyl)-24-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-tetraquinone Formula: C65H77N13O10 MolecularWeight: 1200.38798

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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)NC(C(=O)NC(C(=O)N2)CCCCN)CC3=CN=CN3)CCCCN)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76)CC8=CC=C(C=C8)O

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)N[C@H](C(=O)N[C@H](C(=O)N2)CCCCN)CC3=CN=CN3)CCCCN)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76)CC8=CC=C(C=C8)O

InChI

InChI=1S/C65H77N13O10/c66-29-11-9-19-50-58(81)73-53(32-41-15-5-2-6-16-41)61(84)75-55(34-43-23-27-47(80)28-24-43)63(86)77-56(35-44-37-69-49-18-8-7-17-48(44)49)64(87)76-54(33-42-21-25-46(79)26-22-42)62(85)74-52(31-40-13-3-1-4-14-40)60(83)71-51(20-10-12-30-67)59(82)78-57(65(88)72-50)36-45-38-68-39-70-45/h1-8,13-18,21-28,37-39,50-57,69,79-80H,9-12,19-20,29-36,66-67H2,(H,68,70)(H,71,83)(H,72,88)(H,73,81)(H,74,85)(H,75,84)(H,76,87)(H,77,86)(H,78,82)/t50-,51-,52-,53-,54-,55-,56-,57-/m0/s1