XPK
概要
| 表記: | [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium |
| 組成式: | C23 H35 N O2 |
| 電荷: | 0 |
| 化学式量: | 357.53 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (20R)-20-isocyano-5alpha,8alpha-pregnan-3alpha-yl formate |
| OpenEye OEToolkits | 2.0.7 | [(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{R},17~{R})-17-[(1~{R})-1-isocyanoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] methanoate |
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 | 12.01 | [C-]#[N+]C(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC=O |
| InChI | InChI | 1.06 | InChI=1S/C23H35NO2/c1-15(24-4)19-7-8-20-18-6-5-16-13-17(26-14-25)9-11-22(16,2)21(18)10-12-23(19,20)3/h14-21H,5-13H2,1-3H3/t15-,16+,17+,18+,19+,20-,21+,22+,23-/m1/s1 |
| InChIKey | InChI | 1.06 | YWSGHBLCVWYPMV-GNHYYDODSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]([N+]#[C-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC=O |
| SMILES | CACTVS | 3.385 | C[CH]([N+]#[C-])[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC=O)C)C)[N+]#[C-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC=O)C)C)[N+]#[C-] |
