(1S,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol
PubChem CID: 134153971
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| Compound Synonyms | CHEMBL3970389 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H36O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PQTOOMDYFBEZAY-ZYSXZPBFSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.165 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.015 |
| Compound Name | (1S,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3165674 |
| Inchi | InChI=1S/C22H36O3/c1-8-21(4)13-10-14-15(19(21)25-7)17(24-6)16(23)18-20(2,3)11-9-12-22(14,18)5/h8,16-19,23H,1,9-13H2,2-7H3/t16-,17+,18+,19-,21+,22-/m1/s1 |
| Smiles | C[C@@]1(CCC2=C([C@H]1OC)[C@@H]([C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)OC)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