(2S,5S,8S,11S,14S,17S,20S)-11-(2-azanyl-2-oxidanylidene-ethyl)-14-(2-carboxyethyl)-2-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,23-heptakis(oxidanylidene)-8-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxylic acid

Systemtic Name: (2S,5S,8S,11S,14S,17S,20S)-11-(2-azanyl-2-oxidanylidene-ethyl)-14-(2-carboxyethyl)-2-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,23-heptakis(oxidanylidene)-8-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxylic acid Openeye Name: (2S,5S,8S,11S,14S,17S,20S)-11-(2-amino-2-oxo-ethyl)-8-benzyl-14-(2-carboxyethyl)-2-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxylic acid CAS Name: (2S,5S,8S,11S,14S,17S,20S)-11-(2-amino-2-oxoethyl)-14-(2-carboxyethyl)-2-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxylic acid IUPAC Name: (2S,5S,8S,11S,14S,17S,20S)-11-(2-amino-2-oxoethyl)-8-benzyl-14-(2-carboxyethyl)-2-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxylic acid Traditional Name: (2S,5S,8S,11S,14S,17S,20S)-11-(2-amino-2-keto-ethyl)-8-benzyl-14-(2-carboxyethyl)-17-(4-hydroxybenzyl)-5-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,23-heptaketo-2-methylol-1,4,7,10,13,16,19-heptazacyclotricosane-20-carboxylic acid Formula: C41H50N10O14 MolecularWeight: 906.8943

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1C(=O)O)CC2=CC=C(C=C2)O)CCC(=O)O)CC(=O)N)CC3=CC=CC=C3)CC4=CN=CN4)CO

Isomeric SMILES

C1CC(=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]1C(=O)O)CC2=CC=C(C=C2)O)CCC(=O)O)CC(=O)N)CC3=CC=CC=C3)CC4=CN=CN4)CO

InChI

InChI=1S/C41H50N10O14/c42-32(54)17-30-39(62)46-25(11-13-34(56)57)35(58)48-28(15-22-6-8-24(53)9-7-22)36(59)47-26(41(64)65)10-12-33(55)45-31(19-52)40(63)50-29(16-23-18-43-20-44-23)38(61)49-27(37(60)51-30)14-21-4-2-1-3-5-21/h1-9,18,20,25-31,52-53H,10-17,19H2,(H2,42,54)(H,43,44)(H,45,55)(H,46,62)(H,47,59)(H,48,58)(H,49,61)(H,50,63)(H,51,60)(H,56,57)(H,64,65)/t25-,26-,27-,28-,29-,30-,31-/m0/s1