GC2
Summary
| Name: | 6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE |
| Synonyms: | N-[(1S,6S,7R,8R,8AR)-1,7,8-TRIHYDROXYOCTAHYDROINDOLIZIN-6-YL]ACETAMIDE |
| Formula: | C10 H18 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 230.261 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,6S,7R,8R,8aR)-1,7,8-trihydroxyoctahydroindolizin-6-yl]acetamide |
| OpenEye OEToolkits | 1.6.1 | N-[(1S,4S,6S,7R,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC2C(O)C(O)C1N(CCC1O)C2)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(=O)N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.352 | CC(=O)N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC(=O)N[C@H]1C[N@@]2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(=O)NC1CN2CCC(C2C(C1O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H18N2O4/c1-5(13)11-6-4-12-3-2-7(14)8(12)10(16)9(6)15/h6-10,14-16H,2-4H2,1H3,(H,11,13)/t6-,7-,8+,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | IHKWXDCSAKJQKM-SRQGCSHVSA-N |
