5,6-Dehydro-17b-dutasteride
Grundinformationen
- CAS
1430804-85-5- Standard-SMILES
C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F- InChIKey
YBVKJVHUCYJJMX-ULLAOQFFSA-N- Summenformel
- C27H28F6N2O2
- Durchschnittliche Molmasse
- 526,5 g/mol
- Monoisotopische Masse
- 526,20549711
Namen und Bezeichner
- Bevorzugter Name
- 5,6-Dehydro-17b-dutasteride
- IUPAC
- (1S,3aS,3bS,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide
- Englischer Name
- 5,6-Dehydro-17β-dutasteride
- Summenformel
- C27H28F6N2O2
- Molmasse
- 526.51
Namen und Synonyme
1430804-85-55,6-Dehydro-17b-dutasterideDutasteride 5-eneDutasteride EP impurity G5,6-Dehydro-17beta-dutasterideUNII-V04SYO936VV04SYO936VDutasteride 5-ene [USP](1S,3aS,3bS,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide1H-Indeno(5,4-F)quinoline-7-carboxamide, N-(2,5-bis(trifluoromethyl)phenyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS)-(17beta)-N-(2,5-Bis(trifluoromethyl)phenyl)-3-oxo-4-azaandrost-1,5(6)-diene-17-carboxamide1H-Indeno[5,4-f]quinoline-7-carboxamide, N-[2,5-bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS)-; Dutasteride Imp. G (EP); Dutasteride 5-ene (USP); 5,6-Dehydro-17ss-dutasteride
Weitere Namen anzeigen
Dutasteride EP Imp GDutasteride 17-beta-5-ene5,6-Dehydro-17β-dutasteride5,6-Dehydro-172-dutasteride
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,4
- Polarare Oberfläche (TPSA)
- 58,2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 37
- Formalladung
- 0
- Komplexität
- 1.020
Physikochemische Eigenschaften
- Schmelzpunkt
- 171 °C · >171°C (dec.)
- Siedepunkt
- 634.9 · 634.9±55.0 °C(Predicted)
- Dichte
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 13.32 · 13.32±0.70(Predicted)
- Farbe
- White to Off-White
- InChIKey
- YBVKJVHUCYJJMX-ULLAOQFFSA-N
- SMILES
- N1C2[C@@](C)([C@@]3([H])CC[C@@]4(C)[C@]([H])([C@]3([H])CC=2)CC[C@@H]4C(NC2=CC(C(F)(F)F)=CC=C2C(F)(F)F)=O)C=CC1=O
Chemie und Industrie
Anwendungen
Verwenden5,6-Dehydro-17β-dutasteride is an impurity in the synthesis of Dutasteride (D735000), a dual inhibitor of 5α-reductase isoenzymes type 1 and 2; structurally related to Finasteride (F342000). Dutasteride is used in the treatment of benign prostatic hyperplasia.
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