| CAS Number | 186204-32-0 |
| Catalog Number | AG00ANAW(AGN-PC-0QF5MY) |
| Chemical Name | Lurasidone Inactive Metabolite 14283 |
| IUPAC Name | (1S,2S,6R,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;hydrochloride |
| InChI | InChI=1S/C28H36N4O3S.ClH/c33-22-14-19-13-21(22)25-24(19)27(34)32(28(25)35)16-18-6-2-1-5-17(18)15-30-9-11-31(12-10-30)26-20-7-3-4-8-23(20)36-29-26;/h3-4,7-8,17-19,21-22,24-25,33H,1-2,5-6,9-16H2;1H/t17-,18-,19-,21+,22+,24-,25+;/m0./s1 |
| InChI Key | WLCWVTUFTGBTDA-HRKUQYLCSA-N |
| MDL Number | MFCD31692427 |
| Molecular Formula | C28H37ClN4O3S |
| Molecular Weight | 545.1364 |
| SMILES | O=C1[C@@]2([C@@]([C@@]3(C[C@]2(C[C@H]3O)[H])[H])(C(=O)N1C[C@H]4[C@H](CN5CCN(CC5)C=6C=7C(SN6)=CC=CC7)CCCC4)[H])[H].Cl |
| Synonyms | Lurasidone Metabolite 14283 hydrochloride,
Lurasidone Inactive Metabolite 14283,
186204-32-0,
HY-G0001A,
CS-0019873,
Lurasidone Metabolite 14283,
CS-O-03585,
|
| Complexity | 866 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 544.227g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 545.139g/mol |
| Monoisotopic Mass | 544.227g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number