Cassine
PubChem CID: 193405
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| Compound Synonyms | Cassine, 5227-24-7, 12-(5-hydroxy-6-methylpiperidin-2-yl)dodecan-2-one, CHEBI:3456, 12-[(2S,5R,6R)-5-hydroxy-6-methyl-2-piperidyl]dodecan-2-one, 2-Dodecanone, 12-[(2S,5R,6R)-5-hydroxy-6-methyl-2-piperidinyl]-, AC1Q5CI5, AC1L4W78, CHEMBL2262843, DTXSID90966641, 12-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]dodecan-2-one, Q5756672 |
|---|---|
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 12-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]dodecan-2-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C18H35NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPRMGHKASRLPJP-FGTMMUONSA-N |
| Fcsp3 | 0.9444444444444444 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Cassine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 297.267 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 297.267 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 297.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5665945999999993 |
| Inchi | InChI=1S/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/t16-,17+,18-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCC(=O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients