4D8
概要
| 表記: | (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid |
| 別名: | 4alpha-carboxy-4beta-methyl-zymosterol |
| 組成式: | C29 H46 O3 |
| 電荷: | 0 |
| 化学式量: | 442.674 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 | (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3S,4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxidanyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid |
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=C(O)C1(C2CCC3=C(C2(CCC1O)C)CCC4(C)C(C(C)CC\C=C(/C)C)CCC34)C |
| InChI | InChI | 1.03 | InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 |
| InChIKey | InChI | 1.03 | MYWAIWDQTCHPTH-LJAIZBFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@](C)([C@@H]4CC3)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](CCC=C(C)C)[CH]1CC[CH]2C3=C(CC[C]12C)[C]4(C)CC[CH](O)[C](C)([CH]4CC3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C(=O)O)O)C)C |
