2-[3-[(3S,6S,9S,12S)-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-oxidanylethyl]-2,5,8,11,14-pentakis(oxidanylidene)-12-(phenylmethyl)-1,4,7,10,13-pentazacyclohexadec-6-yl]propyl]guanidine

Systemtic Name: 2-[3-[(3S,6S,9S,12S)-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-oxidanylethyl]-2,5,8,11,14-pentakis(oxidanylidene)-12-(phenylmethyl)-1,4,7,10,13-pentazacyclohexadec-6-yl]propyl]guanidine Openeye Name: 2-[3-[(3S,6S,9S,12S)-12-benzyl-3-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-yl]propyl]guanidine CAS Name: 2-[3-[(3S,6S,9S,12S)-3-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-12-(phenylmethyl)-1,4,7,10,13-pentazacyclohexadec-6-yl]propyl]guanidine IUPAC Name: 2-[3-[(3S,6S,9S,12S)-12-benzyl-3-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-yl]propyl]guanidine Traditional Name: 2-[3-[(3S,6S,9S,12S)-12-benzyl-3-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaketo-1,4,7,10,13-pentazacyclohexadec-6-yl]propyl]guanidine Formula: C33H43N9O6 MolecularWeight: 661.75122

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)O

Isomeric SMILES

C[C@H]([C@H]1C(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)O

InChI

InChI=1S/C33H43N9O6/c1-19(43)28-32(48)36-15-13-27(44)39-25(16-20-8-3-2-4-9-20)30(46)41-26(17-21-18-38-23-11-6-5-10-22(21)23)31(47)40-24(29(45)42-28)12-7-14-37-33(34)35/h2-6,8-11,18-19,24-26,28,38,43H,7,12-17H2,1H3,(H,36,48)(H,39,44)(H,40,47)(H,41,46)(H,42,45)(H4,34,35,37)/t19-,24+,25+,26+,28+/m1/s1