A1IKL
Summary
| Name: | (R,E)-2-methyl-1,2,3,5,10,11,17,18,21,22-decahydro-4H,16H,20H-13,15-etheno-7,25-(metheno)[1,4]diazepino[2,3-h]pyrido[1,2-p][1]oxa[4,16]diazacyclononadecine-4,8(9H)-dione |
| Formula: | C27 H32 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 460.568 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/C27H32N4O3/c1-18-14-25(32)30-23-16-21-15-20(26(23)29-18)6-3-2-4-11-31-12-5-7-19-8-9-22(17-24(19)31)34-13-10-28-27(21)33/h3,6,8-9,15-18,29H,2,4-5,7,10-14H2,1H3,(H,28,33)(H,30,32)/b6-3+/t18-/m1/s1 |
| InChIKey | InChI | 1.06 | PCIIZMBREXLKGH-HNSSHINMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC(=O)Nc2cc3cc(/C=C/CCC[N@]4CCCc5ccc(OCCNC3=O)cc45)c2N1 |
| SMILES | CACTVS | 3.385 | C[CH]1CC(=O)Nc2cc3cc(C=CCCC[N]4CCCc5ccc(OCCNC3=O)cc45)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC(=O)Nc2cc3cc(c2N1)/C=C/CCCN4CCCc5c4cc(cc5)OCCNC3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(=O)Nc2cc3cc(c2N1)C=CCCCN4CCCc5c4cc(cc5)OCCNC3=O |
