J2Z
Summary
| Name: | (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one |
| Formula: | C18 H22 O3 |
| Formal charge: | 0 |
| Formula weight: | 286.365 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (8R,9S,13S,14S,16R)-3,16-dihydroxy-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]1C[C@@H](O)C2=O |
| SMILES | CACTVS | 3.352 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H](C2=O)O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC12CCC3c4ccc(cc4CCC3C1CC(C2=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | WPOCIZJTELRQMF-QFXBJFAPSA-N |
