6-Hydroxydexamethasone
Grundinformationen
- CAS
55879-47-5- Standard-SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO- InChIKey
RVBSTEHLLHXILB-QODHSQIYSA-N- Summenformel
- C22H29FO6
- Durchschnittliche Molmasse
- 408,5 g/mol
- Monoisotopische Masse
- 408,1948168
Namen und Bezeichner
- Bevorzugter Name
- 6-Hydroxydexamethasone
- IUPAC
- (6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
- Englischer Name
- 6-hydroxydexamethasone
- Summenformel
- C22H29FO6
- Molmasse
- 408.46
Namen und Synonyme
55879-47-56-Hydroxydexamethasone6-BHDM017VSH97RJDTXSID10204471Pregna-1,4-diene-3,20-dione, 9-fluoro-6,11,17,21-tetrahydroxy-16-methyl-, (6beta,11beta,16alpha)-RefChem:104771DTXCID101269626beta-Hydroxydexamethasone6|A-Hydroxy Dexamethasone6beta-Hydroxy Dexamethasone6?-Hydroxy Dexamethasone
Weitere Namen anzeigen
6β-hydroxy DexamethasoneDexamethasone Impurity 12Dexamethasone 6β-Hydroxy ImpurityDexamethasone 6beta-Hydroxy Impurity6-Hydroxydexamethasone Solution, 100ppm
6-Hydroxy dexamethasone(6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-oneUNII-017VSH97RJ6??-hydroxy Dexamethasoneorb1692955SCHEMBL30165722C22H29FO66.BETA.-HYDROXYDEXAMETHASONE
Datenbank-Bezeichner
- CAS
55879-47-5
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,9
- Polarare Oberfläche (TPSA)
- 115 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 29
- Formalladung
- 0
- Komplexität
- 837
Physikochemische Eigenschaften
- Schmelzpunkt
- 259 · 259-262°C
- Siedepunkt
- 613.2 · 613.2±55.0 °C(Predicted)
- Dichte
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- Löslichkeit
- Dioxane (Very Slightly, Sonicated), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 12.06 · 12.06±0.70(Predicted)
- Farbe
- White to Light Yellow
- InChIKey
- RVBSTEHLLHXILB-QIKGXCFKNA-N
- SMILES
- C1[C@]2(C)[C@]3(F)[C@@H](O)C[C@]4(C)[C@](O)(C(CO)=O)[C@@H](C)C[C@@H]4[C@@H]3C[C@@H](O)C2=CC(=O)C=1 |&1:1,3,5,8,10,16,19,20,22,r|
Chemie und Industrie
Anwendungen
Beschreibung6β-hydroxy Dexamethasone is a metabolite of dexamethasone (Item Nos. 11015 | 20340) that is more hydrophilic than the parent compound. Dexamethasone is metabolized by CYP3A4; therefore, quantification of the dexamethasone metabolites, 6α- and 6β-hydroxy dexamethasone, can be used to determine CYP3A4 enzyme activity in humans. The formation of 6-hydroxy dexamethasone metabolites is species-specific, with hamsters producing the highest amount. In rats, dexamethasone hydroxylation is sex-specific, with male rats producing metabolites in similar ratios to humans and female rats producing fewer hydroxylated metabolites than male rats.
VerwendenThe hydrophilic metabolite of Dexamethasone (D298800).
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