A1IKJ
Summary
| Name: | 2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione |
| Formula: | C30 H36 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 516.631 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H36N4O4/c1-20-14-28(35)32-26-16-23-15-22(29(26)31-20)6-3-2-4-10-33-11-5-7-21-8-9-24(17-27(21)33)38-19-25-18-34(30(23)36)12-13-37-25/h3,6,8-9,15-17,20,25,31H,2,4-5,7,10-14,18-19H2,1H3,(H,32,35)/b6-3+/t20-,25+/m1/s1 |
| InChIKey | InChI | 1.06 | WPYRAXHAMJSHGF-WDLGKARFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC(=O)Nc2cc3cc(\C=C\CCC[N@@]4CCCc5ccc(OC[C@@H]6C[N@](CCO6)C3=O)cc45)c2N1 |
| SMILES | CACTVS | 3.385 | C[CH]1CC(=O)Nc2cc3cc(C=CCCC[N]4CCCc5ccc(OC[CH]6C[N](CCO6)C3=O)cc45)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC(=O)Nc2cc3cc(c2N1)/C=C/CCC[N@@]4CCCc5c4cc(cc5)OC[C@@H]6CN(C3=O)CCO6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(=O)Nc2cc3cc(c2N1)C=CCCCN4CCCc5c4cc(cc5)OCC6CN(C3=O)CCO6 |
