Docetaxel Impurity 1

cas: 1412898-66-8 — see every product listed under this CAS number, including other names

Docetaxel Impurity 1 (CAS 1412898-66-8) is a chemical reagent available from Chemat. Available pack sizes: on request. Offered by: Chemat Brand.

brandChemat Brand
catalog numberRM-D032001
cas1412898-66-8
sizeon request
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Structural formula: {0} (CAS {1})

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] pent-4-enoate (CAS 1412898-66-8) is a chemical compound with the molecular formula C41H55NO14 and a molecular weight of 785.9 g/mol. IUPAC name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] pent-4-enoate. InChIKey: YATCJQWNKUIXRR-MVSNYNITSA-N.

Identity
Molecular formulaC41H55NO14
Molecular weight785.9 g/mol
IUPAC name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] pent-4-enoate
InChIKeyYATCJQWNKUIXRR-MVSNYNITSA-N
SMILESCC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)CCC=C)(CO4)OC(=O)C)O)C)O

Computed by PubChem (NCBI)

Synonyms: 2-Debenzoyl-2-pentenoyldocetaxel, 2-Debenzoyl-2-pentenoyl Docetaxel
Isomers (same molecular formula)
[(2S,3R,9S,10S,12S,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-2-methylbut-2-enoate C41H55NO14

Also listed as

2-Debenzoyl-2-Pentenoyl Docetaxel Chemat Brand CAS 1412898-66-8
Docetaxel Impurity 13（2-Debenzoyl-2-pentenoyl Docetaxel） Hubei YoungXin CAS 1412898-66-8
2-Debenzoyl-2-pentenoyldocetaxel, >95% (HPLC) TRC CAS 1412898-66-8