ESR
Summary
| Name: | 5-ALPHA-ESTRAN-3,17-DIONE |
| Synonyms: | (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE |
| Formula: | C18 H26 O2 |
| Formal charge: | 0 |
| Formula weight: | 274.398 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5beta,9beta,10alpha,13alpha,14beta)-estrane-3,17-dione |
| OpenEye OEToolkits | 1.5.0 | (5S,8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4CC3CCC2C1CCC(=O)C1(C)CCC2C3CC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH]4CCC(=O)C[CH]4CC[CH]3[CH]1CCC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@H]3CCC(=O)C4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3C(C1CCC2=O)CCC4C3CCC(=O)C4 |
| InChI | InChI | 1.03 | InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | CRDKSBHJIGNEOH-IMRIKWHGSA-N |
