A1IN5
Summary
| Name: | (2~{S},9~{S},14~{E})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),14,18,21-tetraene-3,10-dione |
| Formula: | C27 H37 N O6 |
| Formal charge: | 0 |
| Formula weight: | 471.586 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},9~{S},14~{E})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),14,18,21-tetraene-3,10-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H37NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h4,9,17-19,21,24H,3,5-8,10-16H2,1-2H3/b9-4+/t21-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | LGIBIJZRDLLUMG-FLLOMAORSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2cc(OC)c1OC\C=C\CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4 |
| SMILES | CACTVS | 3.385 | COc1cc2cc(OC)c1OCC=CCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2cc(c1OC/C=C/CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2cc(c1OCC=CCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC |
