[(E)-1-[(2S)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methoxyethenyl] acetate
PubChem CID: 5317477
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| Topological Polar Surface Area | 74.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(E)-1-[(2S)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methoxyethenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLRHUXQCPWXFJT-NBTYJKSDSA-N |
| Fcsp3 | 0.5 |
| Logs | -6.757 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.397 |
| Compound Name | [(E)-1-[(2S)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methoxyethenyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.009008342857144 |
| Inchi | InChI=1S/C22H28N2O4/c1-4-14-11-24-9-8-15-21-17(6-5-7-19(21)26)23-22(15)18(24)10-16(14)20(12-27-3)28-13(2)25/h5-7,12,14,16,18,23,26H,4,8-11H2,1-3H3/b20-12+/t14?,16-,18?/m0/s1 |
| Smiles | CCC1CN2CCC3=C(C2C[C@@H]1/C(=C\OC)/OC(=O)C)NC4=C3C(=CC=C4)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Callophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Gambir (Plant) Rel Props:Source_db:cmaup_ingredients