[(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate
PubChem CID: 132516656
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| Compound Synonyms | CHEMBL3941891 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QZIJCWACYJJCEN-WNHSNXHDSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.705 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.836 |
| Compound Name | [(2R,4aR,4bR,5S,8aS,9R)-2-ethenyl-4a,5-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.069362 |
| Inchi | InChI=1S/C22H34O4/c1-7-20(5)10-11-22(25)15(13-20)12-16(26-14(2)23)18-19(3,4)9-8-17(24)21(18,22)6/h7,13,16-18,24-25H,1,8-12H2,2-6H3/t16-,17+,18+,20+,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC2=C[C@@](CC[C@@]2([C@@]3([C@@H]1C(CC[C@@H]3O)(C)C)C)O)(C)C=C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients