(2R,3S,9S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,9,11-triol
PubChem CID: 162955433
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,9S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,9,11-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C18H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MCEJYFLCRIAFPY-NZPGVSJUSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.635 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.101 |
| Compound Name | (2R,3S,9S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,9,11-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 333.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 333.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8087808000000005 |
| Inchi | InChI=1S/C18H23NO5/c1-23-16-7-12-11(6-14(16)21)15(22)9-19-4-3-10-5-13(20)17(24-2)8-18(10,12)19/h5-7,13,15,17,20-22H,3-4,8-9H2,1-2H3/t13-,15+,17+,18-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2C[C@H](C4=CC(=C(C=C34)OC)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Berteroana (Plant) Rel Props:Source_db:cmaup_ingredients