QC7
概要
| 表記: | (5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one |
| 組成式: | C25 H44 O3 |
| 電荷: | 0 |
| 化学式量: | 392.615 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 | (5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one |
| OpenEye OEToolkits | 2.0.7 | (5~{R},6~{R})-6-[(1~{S},2~{R},4~{a}~{S},4~{b}~{S},7~{R},8~{a}~{S},10~{R},10~{a}~{S})-1,2,4~{b}-trimethyl-7,10-bis(oxidanyl)-1,3,4,4~{a},5,6,7,8,8~{a},9,10,10~{a}-dodecahydrophenanthren-2-yl]-5-methyl-heptan-2-one |
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 | CC(C(C)CCC(C)=O)C3(C(C)C2C(CC1CC(CCC1(C)C2CC3)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C25H44O3/c1-15(7-8-16(2)26)17(3)24(5)12-10-21-23(18(24)4)22(28)14-19-13-20(27)9-11-25(19,21)6/h15,17-23,27-28H,7-14H2,1-6H3/t15-,17-,18+,19+,20-,21+,22-,23+,24-,25+/m1/s1 |
| InChIKey | InChI | 1.03 | SZOBNGKCEOANMX-IBSCZREMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCC(C)=O)[C@@H](C)[C@@]1(C)CC[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]1C |
| SMILES | CACTVS | 3.385 | C[CH](CCC(C)=O)[CH](C)[C]1(C)CC[CH]2[CH]([CH](O)C[CH]3C[CH](O)CC[C]23C)[CH]1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H]2[C@H](CC[C@]1(C)[C@H](C)[C@H](C)CCC(=O)C)[C@]3(CC[C@H](C[C@H]3C[C@H]2O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C2C(CCC1(C)C(C)C(C)CCC(=O)C)C3(CCC(CC3CC2O)O)C |
