(1'S,2S,5'R,7'R,8'S,9'S)-9'-ethyl-5'-hydroxy-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one
PubChem CID: 122179179
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| Compound Synonyms | CHEMBL3581898 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | DSABJRUCTHPZJA-ADDQASITSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | (1'S,2S,5'R,7'R,8'S,9'S)-9'-ethyl-5'-hydroxy-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.194 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1'S,2S,5'R,7'R,8'S,9'S)-9'-ethyl-5'-hydroxy-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.5837217999999997 |
| Inchi | InChI=1S/C20H26N2O3/c1-3-12-6-11-7-15-18(12)22(9-11)10-17(23)20(15)19(24)14-8-13(25-2)4-5-16(14)21-20/h4-5,8,11-12,15,17-18,21,23H,3,6-7,9-10H2,1-2H3/t11-,12-,15+,17+,18-,20-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)C[C@H]([C@]34C(=O)C5=C(N4)C=CC(=C5)OC)O |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H26N2O3 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients