[(4aR,4bR,7R,9S,10S,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-yl] acetate
PubChem CID: 122397564
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| Compound Synonyms | CHEMBL3781167 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4aR,4bR,7R,9S,10S,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGYPYLNMERJOJA-VPQCCYDFSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -5.279 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.091 |
| Compound Name | [(4aR,4bR,7R,9S,10S,10aS)-7-ethenyl-10-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1482682 |
| Inchi | InChI=1S/C22H34O3/c1-7-21(5)12-9-16-15(13-21)18(25-14(2)23)17(24)19-20(3,4)10-8-11-22(16,19)6/h7,13,16-19,24H,1,8-12H2,2-6H3/t16-,17+,18-,19-,21-,22+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@H]3C1=C[C@@](CC3)(C)C=C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients