GSG
Summary
| Name: | 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE |
| Synonyms: | GANSTIGMINE (-)-(3AS,8AS,1S)-1,2,3,3A,8A-HEXAHYDRO-1,3A,8-TRIMETHYLPYRROLO[2,3-B]INDOL-5-OL-2'-ETHYLPHENYLCARBAMATE N-OXIDE HYDROCHLORIDE |
| Formula: | C22 H27 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 381.468 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1,3a,8-trimethyl-1-oxido-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl (2-ethylphenyl)carbamate |
| OpenEye OEToolkits | 1.5.0 | [(3S,3aS,4S,8bR)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-ethylphenyl)carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Oc1cc2c(cc1)N(C3[N+]([O-])(CCC23C)C)C)Nc4ccccc4CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCc1ccccc1NC(=O)Oc2ccc3N(C)C4C(C)(CC[N+]4(C)[O-])c3c2 |
| SMILES | CACTVS | 3.341 | CCc1ccccc1NC(=O)Oc2ccc3N(C)C4C(C)(CC[N+]4(C)[O-])c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCc1ccccc1NC(=O)Oc2ccc3c(c2)[C@]4(CC[N@+]([C@@H]4[N@]3C)(C)[O-])C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCc1ccccc1NC(=O)Oc2ccc3c(c2)C4(CC[N+](C4N3C)(C)[O-])C |
| InChI | InChI | 1.03 | InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26) |
| InChIKey | InChI | 1.03 | MVHRCJQCKYPDRL-UHFFFAOYSA-N |
