Docetaxel Trihydrate
TL;DR: Docetaxel Trihydrate (CAS 700367-34-6) is a chemical compound with molecular formula C43H59NO17 and molecular weight 861.38 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(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;trihydrate
Also Known As: Docetaxel trihydrate, Docetaxel hydrate, docetaxel, Taxotere, Docefrez
| Molecular Formula | C43H59NO17 |
|---|---|
| Molecular Weight | 861.38 g/mol |
| LogP | 0.7855 |
| Topological Polar Surface Area | 227.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 13 |
| Exact Mass | 861.3783 |
| Heavy Atoms | 61 |
| Complexity | 1660.0 |
Chemical Identifiers
| CAS Number | 700367-34-6 |
|---|---|
| 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.O.O.O |
| InChIKey | XCDIRYDKECHIPE-QHEQPUDQSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Docetaxel Trihydrate (CAS 700367-34-6), with molecular formula C43H59NO17 and molecular weight 861.38 g/mol. IUPAC: [(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;trihydrate.
Chemical Property Profile of Docetaxel Trihydrate
Property Insights of Docetaxel Trihydrate
The XLogP value of 0.7855 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Docetaxel Trihydrate. The TPSA of 227.0 Ų indicates high polarity, suggesting Docetaxel Trihydrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Docetaxel Trihydrate has 8 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Docetaxel Trihydrate?
The CAS number of Docetaxel Trihydrate is 700367-34-6.
What is the molecular formula of Docetaxel Trihydrate?
The molecular formula of Docetaxel Trihydrate is C43H59NO17.
What is the molecular weight of Docetaxel Trihydrate?
The molecular weight of Docetaxel Trihydrate is 861.38 g/mol.
Where can I buy Docetaxel Trihydrate?
You can request a quote for Docetaxel Trihydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Docetaxel Trihydrate?
Yes, KEHONG BIO provides custom synthesis services for Docetaxel Trihydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.