A1IN2
Summary
| Name: | (2~{S},9~{S},16~{E})-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.0^{4,9}]tetracosa-1(23),16,20(24),21-tetraene-3,10-dione |
| Formula: | C28 H39 N O7 |
| Formal charge: | 0 |
| Formula weight: | 501.612 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},9~{S},16~{E})-2-cyclohexyl-21,24-dimethoxy-11,14,19-trioxa-4-azatricyclo[18.2.2.0^{4,9}]tetracosa-1(23),16,20(24),21-tetraene-3,10-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H39NO7/c1-32-23-18-21-19-24(33-2)26(23)35-15-9-8-14-34-16-17-36-28(31)22-12-6-7-13-29(22)27(30)25(21)20-10-4-3-5-11-20/h8-9,18-20,22,25H,3-7,10-17H2,1-2H3/b9-8+/t22-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | IJBSWRPOQSCZFA-WAVRRAJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2cc(OC)c1OC\C=C\COCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4 |
| SMILES | CACTVS | 3.385 | COc1cc2cc(OC)c1OCC=CCOCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2cc(c1OC/C=C/COCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2cc(c1OCC=CCOCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC |
