[(4aR,5S,6aS,7R,10aS,11aR,11bS)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
PubChem CID: 162898155
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4aR,5S,6aS,7R,10aS,11aR,11bS)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WIHSWORKGXEYFX-BUELNAEASA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -5.156 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.263 |
| Compound Name | [(4aR,5S,6aS,7R,10aS,11aR,11bS)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.785750400000001 |
| Inchi | InChI=1S/C22H32O6/c1-12(23)27-15-9-13-14(20(4)8-6-7-19(2,3)18(15)20)11-22(26)16(21(13,5)25)10-17(24)28-22/h10,13-15,18,25-26H,6-9,11H2,1-5H3/t13-,14+,15-,18+,20-,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@@H](C[C@]3(C(=CC(=O)O3)[C@]2(C)O)O)[C@]4([C@H]1C(CCC4)(C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients