A1IN9
Summary
| Name: | (2~{S},9~{S},12~{R},14~{E})-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione |
| Formula: | C31 H45 N O7 |
| Formal charge: | 0 |
| Formula weight: | 543.691 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},9~{S},12~{R},14~{E})-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H45NO7/c1-22-12-8-10-17-37-18-11-19-38-27-21-24(20-26(35-2)29(27)36-3)28(23-13-5-4-6-14-23)30(33)32-16-9-7-15-25(32)31(34)39-22/h8,10,20-23,25,28H,4-7,9,11-19H2,1-3H3/b10-8+/t22-,25+,28+/m1/s1 |
| InChIKey | InChI | 1.06 | DJTFXBXJBYJSQO-YSNFPQGISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2cc(OCCCOC/C=C/C[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC |
| SMILES | CACTVS | 3.385 | COc1cc2cc(OCCCOCC=CC[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C/C=C/COCCCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O1)C4CCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC=CCOCCCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)O1)C4CCCCC4 |
