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Chemical structure of Docetaxel

GC16684

Docetaxel

Also known as [(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] benzoate

Docetaxel is a taxane class of anti-mitotic chemotherapeutic agents with an IC50 of 0·2 µM

ChemicalCAS114977-28-5MW807.88FormulaC43H53NO14
CAS number
114977-28-5
Molecular weight
807.88
Formula
C43H53NO14
Solubility
≥ 40·4mg/mL in DMSO, ≥ 94·4 mg/mL in EtOH
InChIKey
ZDZOTLJHXYCWBA-VCVYQWHSSA-N
Catalogue number
GC16684
Brand
GLPBIO
Computed properties PubChem CID 148124 · XLogP 1.6 · TPSA 224 Ų · H-bond donors 5
XLogP
1.6
TPSA
224 Ų
H-bond donors
5
H-bond acceptors
14
Rotatable bonds
13
Heavy atoms
58

SMILES CC1=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)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

Computed descriptors from PubChem (CID 148124), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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Pricing
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Documents
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