KO0
Summary
| Name: | Himbacine |
| Synonyms: | (3S,3aR,4S,4R,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one |
| Formula: | C22 H35 N O2 |
| Formal charge: | 0 |
| Formula weight: | 345.519 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},3~{a}~{R},4~{S},4~{a}~{R},8~{a}~{R},9~{a}~{S})-4-[(~{E})-2-[(2~{R},6~{S})-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3~{a},4,4~{a},5,6,7,8,8~{a},9,9~{a}-decahydro-3~{H}-benzo[f][2]benzofuran-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | FMPNFDSPHNUFOS-YOASDKSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCC[C@H](/C=C/[C@H]2[C@@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@H](C)OC4=O)N1C |
| SMILES | CACTVS | 3.385 | C[CH]1CCC[CH](C=C[CH]2[CH]3CCCC[CH]3C[CH]4[CH]2[CH](C)OC4=O)N1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCC[C@@H](N1C)/C=C/[C@H]2[C@@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C |
