EED
概要
| 表記: | (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL |
| 組成式: | C20 H28 O3 |
| 電荷: | 0 |
| 化学式量: | 316.435 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 | (9beta,11alpha,13alpha,14beta,17alpha)-11-(methoxymethyl)estra-1(10),2,4-triene-3,17-diol |
| OpenEye OEToolkits | 1.5.0 | (8S,9R,11S,13S,14S,17S)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
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 | Oc1cc4c(cc1)C3C(CC2(C(CCC2O)C3CC4)C)COC |
| SMILES_CANONICAL | CACTVS | 3.341 | COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]13 |
| SMILES | CACTVS | 3.341 | COC[CH]1C[C]2(C)[CH](O)CC[CH]2[CH]3CCc4cc(O)ccc4[CH]13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12C[C@@H]([C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)COC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)COC |
| InChI | InChI | 1.03 | InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | LEOPSILMAOYZBO-IUTAEKPZSA-N |
