5YI
概要
| 表記: | (1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol |
| 組成式: | C28 H44 O4 S |
| 電荷: | 0 |
| 化学式量: | 476.712 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 | (1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol |
| OpenEye OEToolkits | 1.7.6 | (1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(2-ethyl-2-oxidanyl-butyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-oxidanylethylidene)cyclohexane-1,3-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 | 12.01 | OC3C(=C\CO)\C(O)C\C(=C\C=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)C3 |
| InChI | InChI | 1.03 | InChI=1S/C28H44O4S/c1-5-28(32,6-2)18-33-19(3)23-11-12-24-21(8-7-14-27(23,24)4)10-9-20-16-25(30)22(13-15-29)26(31)17-20/h9-11,13,19,24-26,29-32H,5-8,12,14-18H2,1-4H3/b20-9-,21-10+,22-13+/t19-,24-,25+,26+,27+/m0/s1 |
| InChIKey | InChI | 1.03 | PIRFBNFXEQEXIT-XXUXJEHWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(O)(CC)CS[C@@H](C)C1=CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3 |
| SMILES | CACTVS | 3.370 | CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCO)[CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(CC)(CS[C@@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCO)[C@@H](C3)O)O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C(=CCO)C(C3)O)O)C)O |
