1-[(1S,4S,5S,6R,8S,9S,10R)-6,9-dihydroxy-6,10-dimethyl-9-phenyl-12-azatricyclo[6.3.1.04,12]dodecan-5-yl]ethanone
PubChem CID: 101306730
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| Compound Synonyms | CHEMBL3787336 |
|---|---|
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 1-[(1S,4S,5S,6R,8S,9S,10R)-6,9-dihydroxy-6,10-dimethyl-9-phenyl-12-azatricyclo[6.3.1.04,12]dodecan-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H29NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DCDDFWOASGCFGZ-JMMKEXGVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.088 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.57 |
| Compound Name | 1-[(1S,4S,5S,6R,8S,9S,10R)-6,9-dihydroxy-6,10-dimethyl-9-phenyl-12-azatricyclo[6.3.1.04,12]dodecan-5-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 343.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.215 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 343.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5774953999999997 |
| Inchi | InChI=1S/C21H29NO3/c1-13-11-16-9-10-17-19(14(2)23)20(3,24)12-18(22(16)17)21(13,25)15-7-5-4-6-8-15/h4-8,13,16-19,24-25H,9-12H2,1-3H3/t13-,16+,17+,18+,19+,20-,21+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2CC[C@@H]3N2[C@H]([C@]1(C4=CC=CC=C4)O)C[C@@]([C@H]3C(=O)C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Crepidatum (Plant) Rel Props:Source_db:cmaup_ingredients