3WF
Summary
| Name: | Ethinyl estradiol |
| Formula: | C20 H24 O2 |
| Formal charge: | 0 |
| Formula weight: | 296.403 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (9beta,13alpha,14beta,17alpha)-17-ethynylestra-1(10),2,4-triene-3,17-diol |
| OpenEye OEToolkits | 1.9.2 | (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C |
| InChI | InChI | 1.03 | InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | BFPYWIDHMRZLRN-SLHNCBLASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O |
