(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3,12,21-tris(4-azanylbutyl)-6,15,24-tris[(2S)-butan-2-yl]-9,18,27-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone

Systemtic Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3,12,21-tris(4-azanylbutyl)-6,15,24-tris[(2S)-butan-2-yl]-9,18,27-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone Openeye Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3,12,21-tris(4-aminobutyl)-9,18,27-tris(1H-indol-3-ylmethyl)-6,15,24-tris[(1S)-1-methylpropyl]-1,4,7,10,13,16,19,22,25-nonazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone CAS Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3,12,21-tris(4-aminobutyl)-6,15,24-tris[(2S)-butan-2-yl]-9,18,27-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3,12,21-tris(4-aminobutyl)-6,15,24-tris[(2S)-butan-2-yl]-9,18,27-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone Traditional Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3,12,21-tris(4-aminobutyl)-9,18,27-tris(1H-indol-3-ylmethyl)-6,15,24-tris[(1S)-1-methylpropyl]-1,4,7,10,13,16,19,22,25-nonazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone Formula: C69H99N15O9 MolecularWeight: 1282.61946

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)CCCCN)C(C)CC)CC4=CNC5=CC=CC=C54)CCCCN)C(C)CC)CC6=CNC7=CC=CC=C76)CCCCN

Isomeric SMILES

CC[C@H](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)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CCCCN)[C@@H](C)CC)CC4=CNC5=CC=CC=C54)CCCCN)[C@@H](C)CC)CC6=CNC7=CC=CC=C76)CCCCN

InChI

InChI=1S/C69H99N15O9/c1-7-40(4)58-67(91)76-52(28-16-19-31-70)61(85)80-56(35-44-38-74-50-26-14-11-23-47(44)50)65(89)83-60(42(6)9-3)69(93)78-54(30-18-21-33-72)63(87)81-57(36-45-39-75-51-27-15-12-24-48(45)51)66(90)84-59(41(5)8-2)68(92)77-53(29-17-20-32-71)62(86)79-55(64(88)82-58)34-43-37-73-49-25-13-10-22-46(43)49/h10-15,22-27,37-42,52-60,73-75H,7-9,16-21,28-36,70-72H2,1-6H3,(H,76,91)(H,77,92)(H,78,93)(H,79,86)(H,80,85)(H,81,87)(H,82,88)(H,83,89)(H,84,90)/t40-,41-,42-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1