A1EQK
Summary
| Name: | methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-9-acetyloxy-2-(furan-3-yl)-6~{a},10~{b}-dimethyl-4,10-bis(oxidanylidene)-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate |
| Synonyms: | Salvinorin A |
| Formula: | C23 H28 O8 |
| Formal charge: | 0 |
| Formula weight: | 432.464 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-9-acetyloxy-2-(furan-3-yl)-6~{a},10~{b}-dimethyl-4,10-bis(oxidanylidene)-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | OBSYBRPAKCASQB-AGQYDFLVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]3C(=O)O[C@@H](C[C@]23C)c4cocc4 |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1C[CH](OC(C)=O)C(=O)[CH]2[C]1(C)CC[CH]3C(=O)O[CH](C[C]23C)c4cocc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)c4ccoc4)C)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)c4ccoc4)C)C(=O)OC |
