A1I53
Summary
| Name: | (2~{S},9~{S},12~{S})-2-cyclohexyl-19,22-dimethoxy-12-methyl-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione |
| Formula: | C27 H39 N O7 |
| Formal charge: | 0 |
| Formula weight: | 489.601 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},9~{S},12~{S})-2-cyclohexyl-19,22-dimethoxy-12-methyl-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H39NO7/c1-18-17-33-13-14-34-25-22(31-2)15-20(16-23(25)32-3)24(19-9-5-4-6-10-19)26(29)28-12-8-7-11-21(28)27(30)35-18/h15-16,18-19,21,24H,4-14,17H2,1-3H3/t18-,21-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | WCYCYZCHLRIZQO-XZOYJPPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2cc(OC)c1OCCOC[C@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4 |
| SMILES | CACTVS | 3.385 | COc1cc2cc(OC)c1OCCOC[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1COCCOc2c(cc(cc2OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCOc2c(cc(cc2OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4)OC |
