Details of Isoescin
| IUPAC | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid |
| Canonical Smiles | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O |
| Inchi | YOSIWGSGLDDTHJ-IVKVKCDBSA-N |
| PubChem ID | 6476032 |
| Smiles | CC=C(C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/CC%3DC%28C%29C%28%3DO%29OC1C%28O%29C2%28COC%28C%29%3DO%29C%28O%29CC3%28C%29C%28%3DCCC4C5%28C%29CCC%28OC6OC%28C%28%3DO%29O%29C%28OC7OC%28CO%29C%28O%29C%28O%29C7O%29C%28O%29C6OC6OC%28CO%29C%28O%29C%28O%29C6O%29C%28C%29%28CO%29C5CCC43C%29C2CC1%28C%29C/file?format=sdf&get3d=True -- CC%3DC%28C%29C%28%3DO%29OC1C%28O%29C2%28COC%28C%29%3DO%29C%28O%29CC3%28C%29C%28%3DCCC4C5%28C%29CCC%28OC6OC%28C%28%3DO%29O%29C%28OC7OC%28CO%29C%28O%29C%28O%29C7O%29C%28O%29C6OC6OC%28CO%29C%28O%29C%28O%29C6O%29C%28C%29%28CO%29C5CCC43C%29C2CC1%28C%29C could not be loaded.
| Class | |
| Super Class | |
| Pathways |