| CAS Number | 58636-50-3 |
| Catalog Number | AG00EEIM(AGN-PC-0SQ5UO) |
| Chemical Name | 21-Dehydro-6α-Methylprednisolone, Partially Hydrated (mixture of the aldehyde and the hydrated form) |
| IUPAC Name | 2-[(6R,8S,10R,11S,13S,14R,17S)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde |
| InChI | InChI=1S/C22H28O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,11-12,14-15,17,19,25,27H,5,7-8,10H2,1-3H3/t12-,14+,15-,17+,19?,20+,21+,22-/m1/s1 |
| InChI Key | QZZDSEJBNWOIRY-IDAJBIBDSA-N |
| MDL Number | MFCD28359006 |
| Molecular Formula | C22H28O5 |
| Molecular Weight | 372.4547 |
| SMILES | C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14 |
| Synonyms | 58636-50-3,
Methylprednisolone Related Impurity B,
Methylprednisolone Related Impurity B (Methylprednisolone Acetate EP Impurity C),
|
| Complexity | 782 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 372.194g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 372.461g/mol |
| Monoisotopic Mass | 372.194g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 91.7A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number