(8S,9S,13S,14S,17R)-17-ethynyl-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,17-diol
Grundinformationen
- CAS
1034298-00-4- Standard-SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(C)ccc(O)c4[C@H]3CC[C@@]21C- InChIKey
QSHFRYSLRIWFBR-OZMCLOMFSA-N- Summenformel
- C21H26O2
- Durchschnittliche Molmasse
- 310,4 g/mol
Namen und Bezeichner
- Bevorzugter Name
- (8S,9S,13S,14S,17R)-17-ethynyl-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,17-diol
- IUPAC
- (8S,9S,13S,14S,17R)-17-ethynyl-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,17-diol
- Englischer Name
- (8S,9S,13S,14S,17R)-17-ethynyl-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,17-diol
- Summenformel
- C21H26O2
- Molmasse
- 310.43
Namen und Synonyme
1034298-00-4(8S,9S,13S,14S,17R)-17-ethynyl-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,17-diol(8S,9S,13S,14S,17R)-17-Ethynyl-4,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-1,17-diolNSC29747Ethinylestradiol Impurity 2NSC-29747Ethinylestradiol 1-Hydroxy 4-Methyl Impurity(8S,13R,17R)-17-ethynyl-4,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-1,17-diolEthinylestradiol Impurity 3Ethinylestradiol Impurity 14Ethinylestradiol 1-Hydroxy 4-Methyl Imp(8S,9S,13R,14S,17R)-17-Ethynyl-4,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-1,17-diol
Datenbank-Bezeichner
- CAS
1034298-00-4
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 533
Physikochemische Eigenschaften
- Siedepunkt
- 418.9 · 418.9±45.0 °C(Predicted)
- Dichte
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 10.44 · 10.44±0.60(Predicted)
- Farbe
- White to Off-White
Chemie und Industrie
Anwendungen
Verwenden1-Hydroxy-4-methyl-17-ethynyl-3-dehydroxyestradiol is a useful synthetic intermediate.
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