G29
Summary
| Name: | (6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione |
| Formula: | C23 H28 O3 |
| Formal charge: | 0 |
| Formula weight: | 352.467 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione |
| OpenEye OEToolkits | 1.7.6 | (6R,8R,9S,10R,13S,14S)-6-but-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CC)CC2C3CC4)C)C |
| InChI | InChI | 1.03 | InChI=1S/C23H28O3/c1-4-5-12-26-20-14-16-17-6-7-21(25)23(17,3)11-9-18(16)22(2)10-8-15(24)13-19(20)22/h8,10,13,16-18,20H,6-7,9,11-12,14H2,1-3H3/t16-,17-,18-,20+,22+,23-/m0/s1 |
| InChIKey | InChI | 1.03 | GNDYBZKXORBCFO-KVAKACLVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C=C14 |
| SMILES | CACTVS | 3.370 | CC#CCO[CH]1C[CH]2[CH]3CCC(=O)[C]3(C)CC[CH]2[C]4(C)C=CC(=O)C=C14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)C=C4)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC#CCOC1CC2C3CCC(=O)C3(CCC2C4(C1=CC(=O)C=C4)C)C |
