(3S,6S,9S,12S,28S,31S)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-12-[2-(methylamino)ethanoylamino]-2,5,8,11,15,22,30-heptakis(oxidanylidene)-1,4,7,10,16,23,29-heptazabicyclo[29.3.0]tetratriacontane-28-carboxylic acid

Systemtic Name: (3S,6S,9S,12S,28S,31S)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-12-[2-(methylamino)ethanoylamino]-2,5,8,11,15,22,30-heptakis(oxidanylidene)-1,4,7,10,16,23,29-heptazabicyclo[29.3.0]tetratriacontane-28-carboxylic acid Openeye Name: (3S,6S,9S,12S,28S,31S)-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-12-[[2-(methylamino)acetyl]amino]-6-[(1S)-1-methylpropyl]-2,5,8,11,15,22,30-heptaoxo-1,4,7,10,16,23,29-heptazabicyclo[29.3.0]tetratriacontane-28-carboxylic acid CAS Name: (3S,6S,9S,12S,28S,31S)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-12-[[2-(methylamino)-1-oxoethyl]amino]-2,5,8,11,15,22,30-heptaoxo-1,4,7,10,16,23,29-heptazabicyclo[29.3.0]tetratriacontane-28-carboxylic acid IUPAC Name: (3S,6S,9S,12S,28S,31S)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-12-[[2-(methylamino)acetyl]amino]-2,5,8,11,15,22,30-heptaoxo-1,4,7,10,16,23,29-heptazabicyclo[29.3.0]tetratriacontane-28-carboxylic acid Traditional Name: (3S,6S,9S,12S,28S,31S)-9-(4-hydroxybenzyl)-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,15,22,30-heptaketo-6-[(1S)-1-methylpropyl]-12-(sarcosylamino)-1,4,7,10,16,23,29-heptazabicyclo[29.3.0]tetratriacontane-28-carboxylic acid Formula: C46H69N11O11 MolecularWeight: 952.10716

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(CCCCNC(=O)CCCCCNC(=O)CCC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)O)NC(=O)CNC)C(=O)O)CC4=CN=CN4

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)NC(=O)CNC)C(=O)O)CC4=CN=CN4

InChI

InChI=1S/C46H69N11O11/c1-4-28(2)40-44(65)55-35(24-30-25-48-27-51-30)45(66)57-22-10-12-36(57)43(64)53-33(46(67)68)11-7-9-21-49-37(59)13-6-5-8-20-50-38(60)19-18-32(52-39(61)26-47-3)41(62)54-34(42(63)56-40)23-29-14-16-31(58)17-15-29/h14-17,25,27-28,32-36,40,47,58H,4-13,18-24,26H2,1-3H3,(H,48,51)(H,49,59)(H,50,60)(H,52,61)(H,53,64)(H,54,62)(H,55,65)(H,56,63)(H,67,68)/t28-,32-,33-,34-,35-,36-,40-/m0/s1