[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 145953639
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| Compound Synonyms | CHEMBL4167827 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MUZYRVFSXXFTOF-IMYVKFHPSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.678 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.255 |
| Compound Name | [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.110845800000001 |
| Inchi | InChI=1S/C22H28O7/c1-6-13(3)21(25)28-18-9-12(2)7-8-17(27-15(5)24)16(11-23)10-19-20(18)14(4)22(26)29-19/h6-7,10,17-20,23H,4,8-9,11H2,1-3,5H3/b12-7+,13-6+,16-10-/t17-,18+,19+,20+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)OC(=O)C)/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