(2R,3Z,12bS)-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol
PubChem CID: 137635809
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4064683 |
|---|---|
| Topological Polar Surface Area | 56.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3Z,12bS)-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H27N2O2+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | SJZVPGIUGNSWTN-SMTUWXDKSA-O |
| Fcsp3 | 0.5 |
| Logs | -2.892 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.04 |
| Compound Name | (2R,3Z,12bS)-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.207 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 327.207 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2819776000000003 |
| Inchi | InChI=1S/C20H26N2O2/c1-3-13-12-22(2)8-6-16-17-11-15(24)4-5-18(17)21-20(16)19(22)10-14(13)7-9-23/h3-5,11,14,19,21,23H,6-10,12H2,1-2H3/p+1/b13-3+/t14-,19-,22?/m0/s1 |
| Smiles | C/C=C/1\C[N+]2(CCC3=C([C@@H]2C[C@@H]1CCO)NC4=C3C=C(C=C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients