1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
Grundinformationen
- CAS
2000-66-0- Standard-SMILES
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C- InChIKey
RJKFOVLPORLFTN-UHFFFAOYSA-N- Summenformel
- C21H30O2
- Durchschnittliche Molmasse
- 314,5 g/mol
- Monoisotopische Masse
- 314,2245802
Überblick
17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is a corticosteroid hormone.
Namen und Bezeichner
- Bevorzugter Name
- 1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- IUPAC
- 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- Englischer Name
- (17α)-Pregn-4-ene-3,20-dione
- Summenformel
- C21H30O2
- Molmasse
- 314.46
Namen und Synonyme
1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta(a)phenanthren-7-oneRefChem:429015112-169-917-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneDelta4 -Pregnen-3,20-dioneNORIT A(R)NCIOpen2_008018CHEMBL125608orb1224605orb1310573SCHEMBL5021330
Weitere Namen anzeigen
Isoprogesterone17α-Progesterone17-IsoprogesteroneProgesterone Impurity MProgesterone EP Impurity MPregn-4-ene-3,20-dione, (17α)-Progesterone Impurity M (17-alpha-Progesterone)Progesterone EP Impurity M (17-alpha-Progesterone)Progesterone Impurity 14(Progesterone EP Impurity M)(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,9
- Polarare Oberfläche (TPSA)
- 34,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 589
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals
LogP3.7
Physikochemische Eigenschaften
- Schmelzpunkt
- 145 °C · 145 °C
- Siedepunkt
- 447.2 · 447.2±45.0 °C(Predicted)
- Dichte
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- Löslichkeit
- Chloroform (Slightly), Dioxane (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- InChI
- InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21+/s3
- InChIKey
- RJKFOVLPORLFTN-LINJWTMNNA-N
- SMILES
- C[C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@@H](C(=O)C)[C@@]3(C)CC[C@]21[H] |&1:1,10,12,16,20,24,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
Warning
H361fd (100%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity]
P203, P280, P318, 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. 2 (100%)
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302
Chemie und Industrie
Anwendungen
Verwenden17α-Progesterone is a testosterone precursror generated from cholesterol. Also used as a diagnostic agent in the identification and study of ovarian Leydig cell tumor disease.
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