methyl (E)-2-[(2S,12bS)-3-ethyl-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
PubChem CID: 101630671
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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 | 2.0 |
| Iupac Name | methyl (E)-2-[(2S,12bS)-3-ethyl-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VVFNDHBLDUVXPL-PMXBJBEESA-N |
| Fcsp3 | 0.5 |
| Logs | -3.46 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.33 |
| Compound Name | methyl (E)-2-[(2S,12bS)-3-ethyl-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
| 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 | -4.072008342857144 |
| Inchi | InChI=1S/C22H28N2O4/c1-4-13-11-24-8-7-15-17-9-14(25)5-6-19(17)23-21(15)20(24)10-16(13)18(12-27-2)22(26)28-3/h5-6,9,12-13,16,20,23,25H,4,7-8,10-11H2,1-3H3/b18-12+/t13?,16-,20-/m0/s1 |
| Smiles | CCC1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Callophylla (Plant) Rel Props:Source_db:cmaup_ingredients