NOG
概要
| 表記: | 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE |
| 別名: | NORGESTREL |
| 組成式: | C21 H28 O2 |
| 電荷: | 0 |
| 化学式量: | 312.446 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C4C=C3C(C2CCC1(C(CCC1(C#C)O)C2CC3)CC)CC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |
| SMILES | CACTVS | 3.341 | CC[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[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 | 1.5.0 | CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 |
| InChI | InChI | 1.03 | InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | WWYNJERNGUHSAO-XUDSTZEESA-N |
