(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-Difluoro-17-((furan-2-carbonyl)oxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbothioic S-Acid
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Grundinformationen
- CAS
397864-40-3- Standard-SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)S- InChIKey
CDZNLVUCJXQAPI-FFHMMLLQNA-N- Summenformel
- C26H28F2O6S
- Durchschnittliche Molmasse
- 506,6 g/mol
- Monoisotopische Masse
- 506,15746611
Namen und Bezeichner
- Bevorzugter Name
- (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-Difluoro-17-((furan-2-carbonyl)oxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbothioic S-Acid
- IUPAC
- (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
- Englischer Name
- 6α,9α-difluoro-17α-(furan-2-yl)carbonyloxy-11β-hydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioic acid
- Summenformel
- C26H28F2O6S
- Molmasse
- 506.56
Namen und Synonyme
397864-40-3(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-((furan-2-carbonyl)oxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbothioic S-acid(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-Difluoro-17-((furan-2-carbonyl)oxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta(a)phenanthrene-17-carbothioic S-AcidRefChem:405264842-249-5Fluticasone Impurity 19(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioic Acid (>85%)(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-Difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid(6?,11?,16?,17?)-6,9-Difluoro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioic Acid (>85%)Fluticasone Impurity 21C8LHB4Y99HSCHEMBL390546
Weitere Namen anzeigen
GW675713XBNKY012-FF04Fluticasone furoate impurity 03Fluticasone Carbothioic Acid Fuorate6α,9-Difluoro-11-hydroxy-16α-methyl-3-oxo-androsta-1,4-diene-17-yl-2-furancarboxylate carbothioic S-acid6α,9α-difluoro-17α-(furan-2-yl)carbonyloxy-11β-hydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioic acid6α,9α-difluoro-11β-hydroxy-16α-methyl-3-oxoandrosta-17α-（1-1-furancarboxylic）-1,4-diene-17β-thiocarboxylic acidAndrosta-1,4-diene-17-carbothioic acid, 6,9-difluoro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methyl-3-oxo-, (6α,11β,16α,17α)-(6α,11β,16α,17α)-6,9-Difluoro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioic Acid (>85%)Fluticasone Impurity(6α,9α-difluoro-11β-hydroxy-16α-methyl-3-oxoandrosta-17α-（1-1-furancarboxylic）-1,4-diene-17β-thiocarboxylic acid)
SCHEMBL1572637(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-(furan-2-carbonyloxy)-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carbothioic S-acidAndrosta-1,4-diene-17-carbothioic acid, 6,9-difluoro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methyl-3-oxo-, (6alpha,11beta,16alpha,17alpha)-(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioic acid
Datenbank-Bezeichner
- CAS
397864-40-3- PubChem CID
- 10118149
- UNII
- C8LHB4Y99H
- EC Number
- 842-249-5
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 4
- Polarare Oberfläche (TPSA)
- 94,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 1.040
Physikochemische Eigenschaften
- Schmelzpunkt
- 154 °C · >154°C (dec.)
- Siedepunkt
- 622.1 · 622.1±55.0 °C(Predicted)
- Dichte
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- Löslichkeit
- Chlroform (Slightly, Heated, Sonicated)
- pka
- 2.97 · 2.97±0.70(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- Stabilität
- Air Sensitive
- InChIKey
- CDZNLVUCJXQAPI-FFHMMLLQNA-N
- SMILES
- C[C@]12C[C@H](O)[C@@]3([C@]4(C=CC(=O)C=C4[C@@H](F)C[C@@]3([H])[C@]1([H])C[C@@H](C)[C@@]2(C(S)=O)OC(C1OC=CC=1)=O)C)F |&1:1,3,5,6,13,16,18,21,23,r|
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
P203, P260, P273, P280, P318, P319, P391, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesRepr. 1B (100%)
Sicherheitsdaten
- Alarmwort
- Achtung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H360
Chemie und Industrie
Anwendungen
Verwenden(6α,11β,16α,17α)-6,9-Difluoro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioic Acid is a steroid used in the preparation of crystalline forms of the therapeutically useful anti-inflammatory corticosteroid fluticasone furoate (I) and its solvates. A fluticasone furoate (F599510) impurity.
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