[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-10-(acetyloxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
PubChem CID: 102364364
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4175690 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-10-(acetyloxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C24H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQUJGGIEXGKMPV-VFTBJKCASA-N |
| Fcsp3 | 0.5 |
| Logs | -2.572 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.035 |
| Compound Name | [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-10-(acetyloxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.850569000000001 |
| Inchi | InChI=1S/C24H30O9/c1-13-6-7-19(31-17(5)27)18(12-30-16(4)26)11-21-22(15(3)24(29)33-21)20(10-13)32-23(28)14(2)8-9-25/h6,8,11,19-22,25H,3,7,9-10,12H2,1-2,4-5H3/b13-6+,14-8+,18-11-/t19-,20+,21+,22+/m0/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2)/COC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients