(2R,3R,12bS)-3-ethenyl-2-(2-hydroxyethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol
PubChem CID: 132576238
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| Compound Synonyms | CHEMBL4071719 |
|---|---|
| Topological Polar Surface Area | 59.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,12bS)-3-ethenyl-2-(2-hydroxyethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OLPVNUOVLSPTMQ-LXIYXOSZSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.056 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.705 |
| Compound Name | (2R,3R,12bS)-3-ethenyl-2-(2-hydroxyethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5002258173913043 |
| Inchi | InChI=1S/C19H24N2O2/c1-2-12-11-21-7-5-15-16-10-14(23)3-4-17(16)20-19(15)18(21)9-13(12)6-8-22/h2-4,10,12-13,18,20,22-23H,1,5-9,11H2/t12-,13-,18-/m0/s1 |
| Smiles | C=C[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=C3C=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients