(3S,3aS,5aS,6S,9aR)-6-[2-(5-hydroxy-2-methylphenyl)ethyl]-2,3-dimethyl-3,3a,4,5,5a,6,8,9-octahydro-1H-indeno[1,7a-c]pyrrol-7-one
PubChem CID: 163029473
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,5aS,6S,9aR)-6-[2-(5-hydroxy-2-methylphenyl)ethyl]-2,3-dimethyl-3,3a,4,5,5a,6,8,9-octahydro-1H-indeno[1,7a-c]pyrrol-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H31NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZIVGXIAJOZYVLD-RQMTUJCISA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.663 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.66 |
| Compound Name | (3S,3aS,5aS,6S,9aR)-6-[2-(5-hydroxy-2-methylphenyl)ethyl]-2,3-dimethyl-3,3a,4,5,5a,6,8,9-octahydro-1H-indeno[1,7a-c]pyrrol-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 341.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.419069 |
| Inchi | InChI=1S/C22H31NO2/c1-14-4-6-17(24)12-16(14)5-7-18-20-9-8-19-15(2)23(3)13-22(19,20)11-10-21(18)25/h4,6,12,15,18-20,24H,5,7-11,13H2,1-3H3/t15-,18-,19+,20-,22-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CCC(=O)[C@H]3CCC4=C(C=CC(=C4)O)C)CN1C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients