3-[(1S)-2-[(1S,2R,4aR,7R,9aR)-7-hydroxy-1,2,4a-trimethyl-5-oxo-2,3,4,6,7,8,9,9a-octahydrobenzo[7]annulen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
PubChem CID: 162664164
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| Compound Synonyms | CHEMBL4782499 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1S)-2-[(1S,2R,4aR,7R,9aR)-7-hydroxy-1,2,4a-trimethyl-5-oxo-2,3,4,6,7,8,9,9a-octahydrobenzo[7]annulen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQSXMCLIZOPCCL-GPCVLNAWSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.816 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.063 |
| Compound Name | 3-[(1S)-2-[(1S,2R,4aR,7R,9aR)-7-hydroxy-1,2,4a-trimethyl-5-oxo-2,3,4,6,7,8,9,9a-octahydrobenzo[7]annulen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9220148000000004 |
| Inchi | InChI=1S/C20H30O6/c1-11-6-7-19(2)15(5-4-12(21)8-16(19)23)20(11,3)10-14(22)13-9-17(24)26-18(13)25/h9,11-12,14-15,18,21-22,25H,4-8,10H2,1-3H3/t11-,12-,14+,15+,18?,19-,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3O)O)CC[C@H](CC2=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Arborea (Plant) Rel Props:Source_db:cmaup_ingredients