6alpha-Methylhydrocortisone

HCID 102147

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Basic information

CAS: 1625-39-4
Standard SMILES: C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)CCC(=O)C=C12
InChIKey: FQWLSWNUHFREIQ-PJHHCJLFSA-N
Molecular formula: C22H32O5
Average molar mass: 376.5 g/mol
Monoisotopic mass: 376.22497412

Names & identifiers

Preferred name: 6alpha-Methylhydrocortisone
IUPAC: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
English name: 6α-Methyl Hydrocortisone
Molecular formula: C22H32O5
Molecular weight: 376.49

Names & synonyms

1625-39-47XQ6AER9QEPREMEDROLEINECS 216-614-9UNII-7XQ6AER9QENSC 19618NSC-196186.ALPHA.-METHYLCORTISOL6.ALPHA.-METHYLHYDROCORTISONE11beta,17,21-Trihydroxy-6alpha-methylpregn-4-ene-3,20-dioneU-7240METHYLPREDNISOLONE IMPURITY F [EP IMPURITY]

Show more names

6α-Methylcortisol6α-Methylhydrocortisone6α-Methyl HydrocortisoneMethylprednisolone EP IMP FMethylprednisolone EP Impurity F6α-Methyl Hydrocortisone, CAS 1625-39-44-PREGNEN-6α-METHYL-11β, 17, 21-TRIOL-3, 20-DIONE11β,17,21-trihydroxy-6α-methylpregn-4-ene-3,20-dioneMethylprednisolone Impurity 6(Methylprednisolone EP Impurity F)Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6α,11β)-

6alpha-methylhydrocortisone11.BETA.,17,21-TRIHYDROXY-6.ALPHA.-METHYLPREGN-4-ENE-3,20-DIONE6.ALPHA.-METHYL-11.BETA.,17.ALPHA.,21-TRIHYDROXY-4-PREGNENE-3,20-DIONEPREGN-4-ENE-3,20-DIONE, 11,17,21-TRIHYDROXY-6-METHYL-, (6.ALPHA.,11.BETA.)-METHYLPREDNISOLONE IMPURITY F (EP IMPURITY)6alpha-methylcortisolRefChem:1053436ALPHA-METHYL-11BETA,17ALPHA,21-TRIHYDROXY-4-PREGNENE-3,20-DIONE

Database identifiers

CAS: 1625-39-4
PubChem CID: 102147
DTXSID: DTXSID301313722
ChEMBL: CHEMBL3250348
UNII: 7XQ6AER9QE
EC Number: 216-614-9
Nikkaji: J195.253F

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 94.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 27
Formal charge: 0
Complexity: 713

Physicochemical properties

Melting point: 203 · 203-208 °C
Boiling point: 568.2 · 568.2±50.0 °C(Predicted)
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: Acetone (Slightly), Chloroform (Very Slightly, Heated), DMSO (Slightly), Methane
form: Solid
pka: 12.47 · 12.47±0.70(Predicted)
color: Off-White to Pale Beige
FDA UNII: 7 XQ6AER9QE · 7XQ6AER9QE