EB1
概要
| 表記: | SEOCALCITOL |
| 別名: | 5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLO
HEXANE-1,3-DIOL 22-24-DIENE-24A,26A,27A,TRIHOMO-1ALPHA,25-DIHYDROXYVITAMIN D3 |
| 組成式: | C30 H46 O3 |
| 電荷: | 0 |
| 化学式量: | 454.684 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 | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2E,4E)-6-ethyl-6-hydroxy-1-methylocta-2,4-dien-1-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E)-7-ethyl-7-hydroxy-nona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-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 | 10.04 | OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(\C=C\C=C\C(O)(CC)CC)C)CCC12)CC(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC(O)(CC)/C=C/C=C/[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C |
| SMILES | CACTVS | 3.341 | CCC(O)(CC)C=CC=C[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC(CC)(C=C\C=C\[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1 |
| InChIKey | InChI | 1.03 | LVLLALCJVJNGQQ-SEODYNFXSA-N |
