Docetaxel
[(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
Molecular Identity
Docetaxel
[(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
PubChem CID: 148124
Docetaxel anhydrous is a tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. It has a role as an antineoplastic agent, an antimalarial and a photosensitizing agent. It is a secondary alpha-hydroxy ketone and a tetracyclic diterpenoid. It derives from a hydride of a taxane.
2D Structure
Properties
C43H53NO14
Molecular Formula
807.90
Molecular Weight
g/mol
807.3466
Exact Mass
Da
1.6
XLogP
Drug-like (Lipinski: < 5)
224
TPSA
May have limited oral absorption
5
H-Bond Donors
14
H-Bond Acceptors
1660
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OIsomeric SMILES
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)OSynonyms(20)
docetaxel114977-28-5TaxotereDocetaxel anhydrousDocetaxel KabiDocetaxel WinthropDocefrezDOCETAXEL MYLANRP-56976NSC-628503DTXSID0040464Docetaxel TevaDocetaxel AccordDOCETAXEL TEVA PHARMABEIZRAY
Data from PubChem (NCBI)
This platform is for informational purposes only and does not constitute medical advice. Always consult a qualified healthcare professional.
Drug Network
Trials and conditions connected to Docetaxel
Loading drug network...