Oxazolidine Cabazitaxel
Grundinformationen
- CAS
1373171-12-0- Standard-SMILES
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]3OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]3c3ccccc3)C(C)=C1C2(C)C- InChIKey
WGEFOIHAXGTXJE-RTMVWDMESA-N- Summenformel
- C48H61NO14
- Durchschnittliche Molmasse
- 876 g/mol
- Monoisotopische Masse
- 875,40920562
Namen und Bezeichner
- Bevorzugter Name
- Oxazolidine Cabazitaxel
- IUPAC
- 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
- Englischer Name
- WGEFOIHAXGTXJE-RTMVWDMESA-N
- Summenformel
- C48H61NO14
- Molmasse
- 875.99624
Namen und Synonyme
Oxazolidine Cabazitaxel1373171-12-0Cabazitaxel Impurity 31orb4194984VS94YZ6W3Cabazitaxel Impurity 36 (Oxazolidine Protected)C0020453,5-Oxazolidinedicarboxylic acid, 2,2-dimethyl-4-phenyl-, 5-[(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl] 3-(1,1-dimethylethyl) ester, (4S,5R)-4-Acetoxy-2a-benzoyloxy-5beta-20-epoxy-1-hydroxy-9-oxo-7beta,10beta-dimethoxy-11-taxen-13-yl (4S,5R)-3-(tert-butylcarbonyl)-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylate5-((2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-12-(benzoyloxy)-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-9-yl) 3-(tert-butyl) (4S,5R)-2,2-dimethyl-4-phenyloxazolidine-3,5-dicarboxylate5-[(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl] 3-(1,1-dimethylethyl) (4S,5R)-2,2-dimethyl-4-phenyl-3,5-oxazolidinedicarboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,1
- Polarare Oberfläche (TPSA)
- 183 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 14
- Frei drehbare Bindungen
- 13
- Schwere Atome
- 63
- Formalladung
- 0
- Komplexität
- 1.840
Physikochemische Eigenschaften
- Siedepunkt
- 850.4 · 850.4±65.0 °C(Predicted)
- Dichte
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 12.45 · 12.45±0.70(Predicted)
Chemie und Industrie
Anwendungen
VerwendenOxazolidine Cabazitaxel is an impurity of Cabazitaxel (C046500) which is a novel semi-synthetic taxane with antitumor activity used for the treatment of castration-resistant prostate cancer.
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