A1IN1
Summary
| Name: | (2~{S},9~{S},13~{E})-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.0^{4,9}]pentacosa-1(24),13,21(25),22-tetraene-3,10-dione |
| Formula: | C29 H41 N O7 |
| Formal charge: | 0 |
| Formula weight: | 515.638 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},9~{S},13~{E})-2-cyclohexyl-22,25-dimethoxy-11,16,20-trioxa-4-azatricyclo[19.2.2.0^{4,9}]pentacosa-1(24),13,21(25),22-tetraene-3,10-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H41NO7/c1-33-24-19-22-20-25(34-2)27(24)36-18-10-16-35-15-8-9-17-37-29(32)23-13-6-7-14-30(23)28(31)26(22)21-11-4-3-5-12-21/h8-9,19-21,23,26H,3-7,10-18H2,1-2H3/b9-8+/t23-,26-/m0/s1 |
| InChIKey | InChI | 1.06 | FUTIXVBBDMLNAR-XMQNWNBQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2cc(OC)c1OCCCOC\C=C\COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4 |
| SMILES | CACTVS | 3.385 | COc1cc2cc(OC)c1OCCCOCC=CCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2cc(c1OCCCOC/C=C/COC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2cc(c1OCCCOCC=CCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC |
