J3Z
Summary
| Name: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one |
| Synonyms: | Estrone |
| Formula: | C18 H22 O2 |
| Formal charge: | 0 |
| Formula weight: | 270.366 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O |
| SMILES | CACTVS | 3.352 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CCC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC12CCC3c4ccc(cc4CCC3C1CCC2=O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | DNXHEGUUPJUMQT-CBZIJGRNSA-N |
