0XJ
Summary
| Name: | (6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione |
| Formula: | C24 H30 O3 |
| Formal charge: | 0 |
| Formula weight: | 366.493 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione |
| OpenEye OEToolkits | 1.7.6 | (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-pent-2-ynoxy-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#CCC)CC2C3CC4)C)C |
| InChI | InChI | 1.03 | InChI=1S/C24H30O3/c1-4-5-6-13-27-21-15-17-18-7-8-22(26)24(18,3)12-10-19(17)23(2)11-9-16(25)14-20(21)23/h9,11,14,17-19,21H,4,7-8,10,12-13,15H2,1-3H3/t17-,18-,19-,21+,23+,24-/m0/s1 |
| InChIKey | InChI | 1.03 | VZGAHAQWKVTWEF-RAPVPNNWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC#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 | CCC#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 | CCC#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 | CCC#CCOC1CC2C3CCC(=O)C3(CCC2C4(C1=CC(=O)C=C4)C)C |
