OGK
Summary
| Name: | (1S,2S)-2-ethyl-1-({[(3aS,4S,6R,7aS)-6-ethyl-1-oxooctahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid |
| Synonyms: | Coronatine |
| Formula: | C18 H27 N O4 |
| Formal charge: | 0 |
| Formula weight: | 321.411 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-2-ethyl-1-({[(3aS,4S,6R,7aS)-6-ethyl-1-oxooctahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (1S,2S)-1-[[(3aS,4S,6R,7aS)-6-ethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]carbonylamino]-2-ethyl-cyclopropane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1(C(=O)O)CC1CC)C3CC(CC)CC2C(=O)CCC23 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H]1C[C@H]2[C@H](CCC2=O)[C@H](C1)C(=O)N[C@]3(C[C@@H]3CC)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH]1C[CH]2[CH](CCC2=O)[CH](C1)C(=O)N[C]3(C[CH]3CC)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@@H]1C[C@H]2[C@H](CCC2=O)[C@H](C1)C(=O)N[C@]3(C[C@@H]3CC)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC1CC2C(CCC2=O)C(C1)C(=O)NC3(CC3CC)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H27NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h10-14H,3-9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,14+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | YYTFHRRGIDEJIS-FNEQEMTHSA-N |
