Docetaxel Impurity 12
Grundinformationen
- CAS
151636-78-1- Standard-SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]1(C)C(=O)[C@H](OC(=O)OCC(Cl)(Cl)Cl)C3=C(C)[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C- InChIKey
QTCVMFMWHTVJTQ-CRDCIIJGSA-N- Summenformel
- C49H55Cl6NO18
- Durchschnittliche Molmasse
- 1.158,7 g/mol
Namen und Bezeichner
- Bevorzugter Name
- Docetaxel Impurity 12
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- Englischer Name
- 2'-Epi DTA-1
- Summenformel
- C49H55Cl6NO18
- Molmasse
- 1158.67
Namen und Synonyme
Docetaxel Impurity 12151636-78-12'-epi DTA-1(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2S,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4,6-bis(((2,2,2-trichloroethoxy)carbonyl)oxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate2'-epiDTA-1-epiDTA-1Docetaxel Impurity 322 EPI Docetaxel Intermediate(2'R,3'S)-7,10-DI-TROC-DOCETAXEL(2\'R,3\'S)-7,10-di-Troc-docetaxel(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2S,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4,6-bis(((2,2,2-trichloroethoxy)carbonyl)oxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-ylbenzoate
Datenbank-Bezeichner
- CAS
151636-78-1
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 7,3
- Polarare Oberfläche (TPSA)
- 255 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 18
- Frei drehbare Bindungen
- 21
- Schwere Atome
- 74
- Formalladung
- 0
- Komplexität
- 2.180
Physikochemische Eigenschaften
- Siedepunkt
- 1064.7 · 1064.7±65.0 °C(Predicted)
- Dichte
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 11.2 · 11.20±0.46(Predicted)
Chemie und Industrie
Anwendungen
Verwenden2''-epi DTA-1 is derived from Benzaldehyde (B119740), which is mainly used as a precursor to other organic compounds, such as pharmaceuticals, and plastic additives. It is also the primary component of bitter almond oil and can be extracted from a number of other natural sources, and thus can be used for the almond flavor.
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