N-[2,4,12,15,17,25-hexamethyl-11,24-bis(3-methylbutan-2-yl)-29-methylsulfanyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-7-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide

Systemtic Name: N-[2,4,12,15,17,25-hexamethyl-11,24-bis(3-methylbutan-2-yl)-29-methylsulfanyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-7-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide Openeye Name: N-[11,24-bis(1,2-dimethylpropyl)-2,4,12,15,17,25-hexamethyl-29-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide CAS Name: N-[2,4,12,15,17,25-hexamethyl-11,24-bis(3-methylbutan-2-yl)-29-(methylthio)-3,6,10,13,16,19,23,26-octaoxo-7-[[oxo(2-quinoxalinyl)methyl]amino]-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]-2-quinoxalinecarboxamide IUPAC Name: N-[2,4,12,15,17,25-hexamethyl-11,24-bis(3-methylbutan-2-yl)-29-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide Traditional Name: N-[11,24-bis(1,2-dimethylpropyl)-3,6,10,13,16,19,23,26-octaketo-2,4,12,15,17,25-hexamethyl-29-(methylthio)-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide Formula: C55H72N12O12S2 MolecularWeight: 1157.36338

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C

Isomeric SMILES

CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C

InChI

InChI=1S/C55H72N12O12S2/c1-27(2)29(5)42-53(76)78-24-40(63-46(69)38-23-57-34-19-15-17-21-36(34)61-38)48(71)59-32(8)50(73)67(12)44-52(75)66(11)43(30(6)28(3)4)54(77)79-25-39(62-45(68)37-22-56-33-18-14-16-20-35(33)60-37)47(70)58-31(7)49(72)64(9)41(51(74)65(42)10)26-81-55(44)80-13/h14-23,27-32,39-44,55H,24-26H2,1-13H3,(H,58,70)(H,59,71)(H,62,68)(H,63,69)