Docetaxel Impurity 26
Basic information
- CAS
92950-45-3- Standard SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C- InChIKey
UEDMLPVUDFCAQM-AIAPYDQCSA-N- Molecular formula
- C29H34O10
- Average molar mass
- 542.6 g/mol
- Monoisotopic mass
- 542.21519728
Overview
10-deacetyl-10-oxobaccatin III has been reported in Taxus sumatrana and Taxus wallichiana with data available.
Names & identifiers
- Preferred name
- Docetaxel Impurity 26
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- English name
- 10-Oxo-Deacetyl Bacatin III
- Molecular formula
- C29H34O10
- Molecular weight
- 542.57
Names & synonyms
92950-45-3Docetaxel Impurity 26(2aR,4S,4aS,9S,11S,12S,12aR,12bS)-12b-acetoxy-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5,6-dioxo-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 benzoate10-deacetyl-10-oxobaccatin IIISCHEMBL120366497BLL57692H10-Deacetyl-10-dehydrobaccatin III(2aR,4S,4aS,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,9,10,11,12,12a,12b-decahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,6-dione7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,6-dione, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,9,10,11,12,12a,12b-decahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,9S,11S,12S,12aR,12bS)-7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,6-dione, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,9,10,11,12,12a,12b-decahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, [2aR-(2aalpha,4beta,4abeta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-Docetaxel 1010-OXO-10-DABⅢ
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Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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