[(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate
PubChem CID: 155541463
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| Compound Synonyms | CHEMBL4518598 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTUIIFPEFZAFKB-IRBJDCIMSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -2.952 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.793 |
| Compound Name | [(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6195474 |
| Inchi | InChI=1S/C19H28O6/c1-9-13-6-7-19(5)14(10(2)16(13)25-18(9)22)8-15(23-11(3)20)17(19)24-12(4)21/h9-10,13-17H,6-8H2,1-5H3/t9-,10-,13+,14-,15+,16+,17-,19-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@H]([C@@H]([C@]2(CC[C@H]3[C@@H]1OC(=O)[C@H]3C)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients