SMR
概要
| 表記: | N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide |
| 組成式: | C29 H40 N4 O5 S |
| 電荷: | 0 |
| 化学式量: | 556.717 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 | N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide |
| OpenEye OEToolkits | 1.7.0 | N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[(1'R,7S)-spiro[8,9-dihydro-3H-pyrano[3,2-e]indazole-7,3'-piperidine]-1'-yl]propyl]-2,6-dimethyl-benzenesulfonamide |
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 | O=S(=O)(c1c(cccc1C)C)N(CCOCC)CC(O)CN5CCCC4(Oc3c(c2cnnc2cc3)CC4)C5 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3c(O2)ccc4[nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C |
| SMILES | CACTVS | 3.370 | CCOCCN(C[CH](O)CN1CCC[C]2(CCc3c(O2)ccc4[nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCOCC[N@@](C[C@H](C[N@]1CCC[C@]2(C1)CCc3c(ccc4c3cn[nH]4)O2)O)S(=O)(=O)c5c(cccc5C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCOCCN(CC(CN1CCCC2(C1)CCc3c(ccc4c3cn[nH]4)O2)O)S(=O)(=O)c5c(cccc5C)C |
| InChI | InChI | 1.03 | InChI=1S/C29H40N4O5S/c1-4-37-16-15-33(39(35,36)28-21(2)7-5-8-22(28)3)19-23(34)18-32-14-6-12-29(20-32)13-11-24-25-17-30-31-26(25)9-10-27(24)38-29/h5,7-10,17,23,34H,4,6,11-16,18-20H2,1-3H3,(H,30,31)/t23-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | ZSKFBGIRLVOQAD-MUAVYFROSA-N |
