Hydrocortisone 17,21-Methyl Orthobutyrate
Grundinformationen
- CAS
13609-63-7- Standard-SMILES
CCCC1(OC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1- InChIKey
MGRPTSVAIQEMIV-KAUWDTBUSA-N- Summenformel
- C26H38O6
- Durchschnittliche Molmasse
- 446,6 g/mol
- Monoisotopische Masse
- 446,26683893
Namen und Bezeichner
- Bevorzugter Name
- Hydrocortisone 17,21-Methyl Orthobutyrate
- IUPAC
- (4R,8'S,9'S,10'R,11'S,13'S,14'S)-11'-hydroxy-2-methoxy-10',13'-dimethyl-2-propylspiro[1,3-dioxane-4,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',5-dione
- Englischer Name
- Hydrocortisone 17,21-Methyl Orthobutyrate
- Summenformel
- C26H38O6
- Molmasse
- 446.58
Namen und Synonyme
Hydrocortisone 17,21-Methyl Orthobutyrate13609-63-7(4R,8'S,9'S,10'R,11'S,13'S,14'S)-11'-hydroxy-2-methoxy-10',13'-dimethyl-2-propylspiro[1,3-dioxane-4,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',5-dioneCortisol Cyclic 17,21-(Methyl Orthobutyrate); Orthobutyric Acid Methyl Ester Cyclic 17,21-Ester with Cortisol;Hydrocortisone Impurity N2SCHEMBL11580202DTXSID90628398(1R,3aS,3bS,9aR,9bS,10S,11aS)-10-Hydroxy-2'-methoxy-9a,11a-dimethyl-2'-propyl-2,3,3a,4,5,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,4'-[1,3]dioxane]-5',7(3bH)-dione(8S,9S,11S,13S,14S,17R)-11-Hydroxy-2'-methoxy-10,13-dimethyl-2'-propyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-5'H-spiro[cyclopenta[a]phenanthrene-17,4'-[1,3]dioxane]-3,5'(2H)-dioneHydrocortisone Impurity 45Hydrocortisone 17, 21-methyl n-butyrateCortisol Cyclic 17,21-(Methyl Orthobutyrate)
Weitere Namen anzeigen
Orthobutyric Acid Methyl Ester Cyclic 17,21-Ester with CortisolPregn-4-ene-3,20-dione, 11-hydroxy-17,21-[(1-methoxybutylidene)bis(oxy)]-, (11β)- (9CI)
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,2
- Polarare Oberfläche (TPSA)
- 82,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 32
- Formalladung
- 0
- Komplexität
- 851
Physikochemische Eigenschaften
- Schmelzpunkt
- 189 · 189-192°C
- Siedepunkt
- 594.117 · 594.117±50.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.216 · 1.216±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Refrigerator
- Löslichkeit
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- pka
- 14.508 · 14.508±0.70(predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
Chemie und Industrie
Anwendungen
VerwendenAs a Hydrocortisone (H714615) derivative, Hydrocortisone 17,21-Methyl Orthobutyrate can be used in the preparation of anti-inflammatory agents.
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