2-[3-[(3S,6S,9R,12S)-12-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,10,13,21-hexazacyclooctacos-6-yl]propyl]guanidine

Systemtic Name: 2-[3-[(3S,6S,9R,12S)-12-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,10,13,21-hexazacyclooctacos-6-yl]propyl]guanidine Openeye Name: 2-[3-[(3S,6S,9R,12S)-9-benzyl-12-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-1,4,7,10,13,21-hexazacyclooctacos-6-yl]propyl]guanidine CAS Name: 2-[3-[(3S,6S,9R,12S)-12-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-9-(phenylmethyl)-1,4,7,10,13,21-hexazacyclooctacos-6-yl]propyl]guanidine IUPAC Name: 2-[3-[(3S,6S,9R,12S)-9-benzyl-12-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-1,4,7,10,13,21-hexazacyclooctacos-6-yl]propyl]guanidine Traditional Name: 2-[3-[(3S,6S,9R,12S)-9-benzyl-12-(4-hydroxybenzyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaketo-1,4,7,10,13,21-hexazacyclooctacos-6-yl]propyl]guanidine Formula: C49H66N10O7 MolecularWeight: 907.11114

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCNC(=O)CCCCCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54

Isomeric SMILES

C1CCCNC(=O)CCCCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CC1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54

InChI

InChI=1S/C49H66N10O7/c50-49(51)54-28-14-19-39-46(64)59-42(31-35-32-55-38-18-11-10-17-37(35)38)45(63)53-27-13-4-1-8-20-43(61)52-26-12-3-2-9-21-44(62)56-40(30-34-22-24-36(60)25-23-34)47(65)58-41(48(66)57-39)29-33-15-6-5-7-16-33/h5-7,10-11,15-18,22-25,32,39-42,55,60H,1-4,8-9,12-14,19-21,26-31H2,(H,52,61)(H,53,63)(H,56,62)(H,57,66)(H,58,65)(H,59,64)(H4,50,51,54)/t39-,40-,41+,42-/m0/s1