[(3aS,4R,5aR,6R,8S,9aS,9bS)-8-acetyloxy-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 3-methylbutanoate
PubChem CID: 76310763
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| Compound Synonyms | CHEMBL3120626 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aS,4R,5aR,6R,8S,9aS,9bS)-8-acetyloxy-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSBMXORASMWOLC-NBGCDRDFSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.906 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.053 |
| Compound Name | [(3aS,4R,5aR,6R,8S,9aS,9bS)-8-acetyloxy-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4572450000000012 |
| Inchi | InChI=1S/C22H30O7/c1-10(2)7-17(25)28-15-9-22(6)16(24)8-14(27-13(5)23)11(3)19(22)20-18(15)12(4)21(26)29-20/h10,14-16,18-20,24H,3-4,7-9H2,1-2,5-6H3/t14-,15+,16+,18-,19+,20+,22-/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1C[C@]2([C@@H](C[C@@H](C(=C)[C@@H]2[C@H]3[C@H]1C(=C)C(=O)O3)OC(=O)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients