methyl (2S,13bS)-2,11-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-12-carboxylate
PubChem CID: 12308908
Connections displayed (default: 10).
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| Topological Polar Surface Area | 48.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (2S,13bS)-2,11-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PPFOELFAZNRRHY-YWZLYKJASA-N |
| Fcsp3 | 0.55 |
| Logs | -3.371 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.117 |
| Compound Name | methyl (2S,13bS)-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 | 343.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 343.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2625226000000005 |
| Inchi | InChI=1S/C20H25NO4/c1-23-15-5-4-14-7-9-21-8-6-13-10-18(24-2)16(19(22)25-3)11-17(13)20(14,21)12-15/h4,10-11,15H,5-9,12H2,1-3H3/t15-,20-/m0/s1 |
| Smiles | CO[C@H]1CC=C2CCN3[C@]2(C1)C4=CC(=C(C=C4CC3)OC)C(=O)OC |
| 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