3-[(7S,10S,13S,16S,19S)-7-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-2,6,9,12,15,18-hexakis(oxidanylidene)-13-propan-2-yl-1,5,8,11,14,17-hexazabicyclo[17.3.0]docosan-10-yl]propanoic acid

Systemtic Name: 3-[(7S,10S,13S,16S,19S)-7-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-2,6,9,12,15,18-hexakis(oxidanylidene)-13-propan-2-yl-1,5,8,11,14,17-hexazabicyclo[17.3.0]docosan-10-yl]propanoic acid Openeye Name: 3-[(7S,10S,13S,16S,19S)-7-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-13-isopropyl-2,6,9,12,15,18-hexaoxo-1,5,8,11,14,17-hexazabicyclo[17.3.0]docosan-10-yl]propanoic acid CAS Name: 3-[(7S,10S,13S,16S,19S)-7-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-2,6,9,12,15,18-hexaoxo-13-propan-2-yl-1,5,8,11,14,17-hexazabicyclo[17.3.0]docosan-10-yl]propanoic acid IUPAC Name: 3-[(7S,10S,13S,16S,19S)-7-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-2,6,9,12,15,18-hexaoxo-13-propan-2-yl-1,5,8,11,14,17-hexazabicyclo[17.3.0]docosan-10-yl]propanoic acid Traditional Name: 3-[(7S,10S,13S,16S,19S)-7-(carboxymethyl)-16-(4-hydroxybenzyl)-13-isopropyl-2,6,9,12,15,18-hexaketo-1,5,8,11,14,17-hexazabicyclo[17.3.0]docosan-10-yl]propionic acid Formula: C31H42N6O11 MolecularWeight: 674.69878

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NC(C(=O)NC(C(=O)NCCC(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)O)CC(=O)O)CCC(=O)O

Isomeric SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)CC(=O)O)CCC(=O)O

InChI

InChI=1S/C31H42N6O11/c1-16(2)26-31(48)33-19(9-10-24(40)41)28(45)34-21(15-25(42)43)27(44)32-12-11-23(39)37-13-3-4-22(37)30(47)35-20(29(46)36-26)14-17-5-7-18(38)8-6-17/h5-8,16,19-22,26,38H,3-4,9-15H2,1-2H3,(H,32,44)(H,33,48)(H,34,45)(H,35,47)(H,36,46)(H,40,41)(H,42,43)/t19-,20-,21-,22-,26-/m0/s1