N-{(9S,10R,13S,15aS,18R,22S,24aS)-18-[(1-Azabicyclo[2.2.2]oct-3-ylsulfanyl)methyl]-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f ]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxy-2-pyridinecarboxamide

More details:

• Systematic name

  N-{(9S,10R,13S,15aS,18R,22S,24aS)-18-[(1-Azabicyclo[2.2.2]oct-3-ylsulfanyl)methyl]-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f ]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxy-2-pyridinecarboxamide

• SMILES

  [H][C@@]1(C2=CC=CC=C2)NC(=O)[C@]3([H])CC(=O)[C@]([H])(CS[C@]4([H])CN5CCC4CC5)CN3C(=O)[C@]([H])(CC6=CC=C(N(C)C)C=C6)N(C)C(=O)[C@]7([H])CCCN7C(=O)C(CC)NC(=O)[C@@]([H])(NC(=O)C8=C(O)C=CC=N8)[C@@]([H])(C)OC1=O CN(C)C1C=CC(C[C@H]2C(=O)N3C[C@@H](CS[C@@H]4CN5CCC4CC5)C(=O)C[C@H]3C(=O)N[C@@H](C3C=CC=CC=3)C(=O)O[C@H](C)[C@H](NC(=O)C3N=CC=CC=3O)C(=O)NC(CC)C(=O)N3CCC[C@H]3C(=O)N2C)=CC=1

• Std. InChi

  InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37?,38+,39+,40+,43?,44+,45+/m1/s1

• Std. InChIKey

  WTHRRGMBUAHGNI-OMHLVIEJSA-N

• Cite this record

  CSID:73993207, http://www.chemspider.com/Chemical-Structure.73993207.html (accessed 23:09, Jun 29, 2024)