(2R,3S,9S,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,9-diol
PubChem CID: 162871726
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,9S,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C19H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGVGFNFKHCOWNT-SFUIVIKGSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -1.501 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.359 |
| Compound Name | (2R,3S,9S,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 347.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0302482000000004 |
| Inchi | InChI=1S/C19H25NO5/c1-23-16-7-12-13(8-17(16)24-2)19-9-18(25-3)14(21)6-11(19)4-5-20(19)10-15(12)22/h6-8,14-15,18,21-22H,4-5,9-10H2,1-3H3/t14-,15+,18+,19-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2C[C@H](C4=CC(=C(C=C34)OC)OC)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