(-)-Spectaline
PubChem CID: 10019240
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (-)-spectaline, 14-((2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl)tetradecan-2-one, 14-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]tetradecan-2-one, CHEMBL249464, 65560-25-0 |
|---|---|
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P05979 |
| Iupac Name | 14-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]tetradecan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H39NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMOKZFNZPZHGMX-HSALFYBXSA-N |
| Fcsp3 | 0.95 |
| Logs | -4.809 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.935 |
| Compound Name | (-)-Spectaline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 325.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.288929399999999 |
| Inchi | InChI=1S/C20H39NO2/c1-17(22)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h18-21,23H,3-16H2,1-2H3/t18-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCCCC(=O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all