(3aR,6S,7aS)-3a-(3,4-Dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-ol
PubChem CID: 139262238
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| Compound Synonyms | SCHEMBL24944964, HY-124482, CS-0086635, (3aR,6S,7aS)-3a-(3,4-Dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-ol |
|---|---|
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C17H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PQBHZMSTECYZLH-COXVUDFISA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.235 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.134 |
| Compound Name | (3aR,6S,7aS)-3a-(3,4-Dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 289.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 289.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0713535714285713 |
| Inchi | InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,13,16,19H,8-9,11H2,1-3H3/t13-,16+,17+/m1/s1 |
| Smiles | CN1CC[C@]2([C@@H]1C[C@@H](C=C2)O)C3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Trichostachyon (Plant) Rel Props:Source_db:cmaup_ingredients