tert-butyl 3-[(6S,9R,12S)-2,5,8,11,14-pentakis(oxidanylidene)-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]propanoate

Systemtic Name: tert-butyl 3-[(6S,9R,12S)-2,5,8,11,14-pentakis(oxidanylidene)-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]propanoate Openeye Name: tert-butyl 3-[(6S,9R,12S)-6-isopropyl-2,5,8,11,14-pentaoxo-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]propanoate CAS Name: 3-[(6S,9R,12S)-16-[(E)-4-mercaptobut-1-enyl]-9-(mercaptomethyl)-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]propanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[(6S,9R,12S)-2,5,8,11,14-pentaoxo-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]propanoate Traditional Name: 3-[(6S,9R,12S)-6-isopropyl-2,5,8,11,14-pentaketo-16-[(E)-4-mercaptobut-1-enyl]-9-(mercaptomethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]propionic acid tert-butyl ester Formula: C26H42N4O8S2 MolecularWeight: 602.76368

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NCC(=O)OC(CC(=O)NC(C(=O)NC(C(=O)N1)CS)CCC(=O)OC(C)(C)C)C=CCCS

Isomeric SMILES

CC(C)[C@H]1C(=O)NCC(=O)OC(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CS)CCC(=O)OC(C)(C)C)/C=C/CCS

InChI

InChI=1S/C26H42N4O8S2/c1-15(2)22-25(36)27-13-21(33)37-16(8-6-7-11-39)12-19(31)28-17(9-10-20(32)38-26(3,4)5)23(34)29-18(14-40)24(35)30-22/h6,8,15-18,22,39-40H,7,9-14H2,1-5H3,(H,27,36)(H,28,31)(H,29,34)(H,30,35)/b8-6+/t16?,17-,18-,22-/m0/s1