9β,11β-Epoxy-17,21-dihydroxy-16β-methylpregna-1,4-dien-3,20-dion
Betamethasone 9,11-epoxide
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Grundinformationen
- CAS
981-34-0- Standard-SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO- InChIKey
GBDXNHBVYAMODG-DEGNENOVSA-N- Summenformel
- C22H28O5
- Durchschnittliche Molmasse
- 372,461 g/mol
- Monoisotopische Masse
- 372,193674
Namen und Bezeichner
- Bevorzugter Name
- Betamethasone 9,11-epoxide
- IUPAC
- 17,21-Dihydroxy-16beta-methyl-9beta,11beta-9,11-epoxypregna-1,4-diene-3,20-dione
- Lokaler Name
- 9β,11β-Epoxy-17,21-dihydroxy-16β-methylpregna-1,4-dien-3,20-dion
- Englischer Name
- 9β,11β-Epoxy-17,21-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione
- Summenformel
- C22H28O5
- Molmasse
- 372.45
Namen und Synonyme
DB1116-BETA METHYL EPOXIDE9beta,11beta-epoxy-17alpha,21-dihydroxy-16beta-methylene-pregna-1,4-diene-3,20-dione(9β,11β,16β)-Einecs 213-563-416β Methyl Epoxide9beta,11beta-Epoxy-111beta-Epoxy-17alphaBetamethasone epoxide16-beta Methyl Epoxid
Datenbank-Bezeichner
- CAS
981-34-0- PubChem CID
- 101933
- DTXSID
DTXSID601020538- UNII
- M9AY9BSI41
- EC Number
- 213-563-4
- Nikkaji
- J298.581K
Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 210 · 210-220 ºC
- Siedepunkt
- 564.9 · 564.9±50.0 °C(Predicted)
- Dichte
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- Dampfdruck
- 0 · 0-357.304Pa at 25℃
- storage temp.
- Refrigerator
- Löslichkeit
- Chloroform (Slightly, Heated), Dioxane (Slightly, Heated), DMSO (Slightly, Heated)
- Aggregatzustand
- Solid
- pka
- 12.56 · 12.56±0.70(Predicted)
- Farbe
- White to Light Beige
- Major Application
- pharmaceutical small molecule
- InChIKey
- GBDXNHBVYAMODG-OBDZOPJXNA-N
- SMILES
- C[C@]12C=CC(=O)C=C1CC[C@@]1([H])[C@]3([H])C[C@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H]3O[C@]213 |&1:1,10,12,15,17,23,26,28,r|
Chemie und Industrie
Anwendungen
Beschreibung9β,11β-Epoxy-17,21-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione (Betamethasone EP Impurity E) is a metabolite of Mometasone Furoate (M490000) which is a tropical corticosteroid used as an anti-inflammatory. Low solubility in most solvent. 9,11β-epoxysteroid compounds can be prepared by 9-position fluorination to obtain dexamethasone. By modifying its 3-bit, 6-bit, 16-bit, and 21-bit, a series of drugs can be prepared.
Darstellung
synthetischeAdd sodium sulfite and sodium hydroxide to water, stir to dissolve, and then add methanol. The raw material was added for hydrolysis reaction. After the reaction for 3h, glacial acetic acid was added to adjust the pH=6~8. The water was added to the solution and crystallize at 0 ℃. Finally, 9β,11β-Epoxy-17,21-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione was obtained after purification.
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