NDR
Summary
| Name: | (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one |
| Formula: | C20 H26 O2 |
| Formal charge: | 0 |
| Formula weight: | 298.419 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |
| SMILES | CACTVS | 3.352 | C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34 |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 |
| InChI | InChI | 1.03 | InChI=1S/C20H26O2/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/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | VIKNJXKGJWUCNN-XGXHKTLJSA-N |
