A1IN3
Summary
| Name: | (2~{S},9~{S},14~{E})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),14,19(23),20-tetraene-3,10-dione |
| Formula: | C28 H39 N O6 |
| Formal charge: | 0 |
| Formula weight: | 485.612 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},9~{S},14~{E})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(22),14,19(23),20-tetraene-3,10-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H39NO6/c1-32-23-18-21-19-24(33-2)26(23)34-16-10-3-4-11-17-35-28(31)22-14-8-9-15-29(22)27(30)25(21)20-12-6-5-7-13-20/h3-4,18-20,22,25H,5-17H2,1-2H3/b4-3+/t22-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | APNQEGPDNHCTEN-FZMRSDKKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2cc(OC)c1OCC\C=C\CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4 |
| SMILES | CACTVS | 3.385 | COc1cc2cc(OC)c1OCCC=CCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2cc(c1OCC/C=C/CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2cc(c1OCCC=CCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC |
