| Compound Information | |
|---|---|
| ID | 611 |
| TrivialName | Chikusetsusaponin-IVa butyl ester |
| Type | OA |
| MF | C₄₆H₇₄O₁₄ |
| MolecularWeight | 851.084000000001 |
| IUPACName | butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate |
| m/z | NT |
| Retention Time | NT |
| CCS | NT |
| Adducts | NT |
| Isomeric SMILES | CC1(C)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(OCCCC)=O)O2)CC[C@@]3(C)C1CC[C@]4(C)C3CC=C5[C@]4(CC[C@]6(C(O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)=O)C5CC(C)(C)CC6)C |
| Canonical SMILES | CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)C(O)C(O)C1O |
| Source | PJvm |
| Functions | NT |
| Year | 2011 |
| References | |
| Structure |
|