Name: 7-Epi-10-oxo-docetaxel
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

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HIT ID:HIT212666857
Cas No:162784-72-7
常用名:7-Epi-10-oxo-docetaxel
别名:Docetaxel Impurity 2
IUPAC:(1S,2S,3R,4S,7R,9R,10S,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
IUPAC:(1S,2S,3R,4S,7R,9R,10S,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
InChI key:ZOLQDWANVNOXBK-JSBGVCCUSA-N

分子式:C43H51NO14
分子量:805.874
氢键供体数 (HBD):4
氢键受体数 (HBA):10
LogP:3.9885347
SMILES:[H][C@@]12C[C@@H](O)[C@@]3(C)C(=O)C(=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |c:11|
SMILES:[H][C@@]12C[C@@H](O)[C@@]3(C)C(=O)C(=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |c:11|

7-Epi-10-oxo-docetaxel (Docetaxel Impurity 2) is a docetaxel impurity identified by HPLC.

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