[(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate
PubChem CID: 155538434
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| Compound Synonyms | CHEMBL4476137 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBPMKVUWXDCDJI-LBTKGVSOSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.906 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.999 |
| Compound Name | [(2R,4S,4aS,4bR,7S,8aS,9R)-2-ethenyl-4,7-dihydroxy-2,4b,8,8-tetramethyl-5-oxo-3,4,4a,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4126566000000005 |
| Inchi | InChI=1S/C22H32O5/c1-7-21(5)10-13-8-15(27-12(2)23)19-20(3,4)16(25)9-17(26)22(19,6)18(13)14(24)11-21/h7,10,14-16,18-19,24-25H,1,8-9,11H2,2-6H3/t14-,15+,16-,18+,19-,21+,22+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CC2=C[C@@](C[C@@H]([C@@H]2[C@@]3([C@@H]1C([C@H](CC3=O)O)(C)C)C)O)(C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients