methyl (2S,13bS)-10-hydroxy-2,11-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-12-carboxylate
PubChem CID: 163041804
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (2S,13bS)-10-hydroxy-2,11-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MMZBOILCDYNGKK-RBZFPXEDSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.598 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.573 |
| Compound Name | methyl (2S,13bS)-10-hydroxy-2,11-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-12-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 359.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 359.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.134385630769232 |
| Inchi | InChI=1S/C20H25NO5/c1-24-13-5-4-12-6-8-21-9-7-14-16(20(12,21)11-13)10-15(19(23)26-3)18(25-2)17(14)22/h4,10,13,22H,5-9,11H2,1-3H3/t13-,20-/m0/s1 |
| Smiles | CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)C(=C(C(=C4)C(=O)OC)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cercidiphyllum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sophora Tetraptera (Plant) Rel Props:Source_db:cmaup_ingredients