tacrolimus
TL;DR: tacrolimus (CAS 109581-93-3) is a chemical compound with molecular formula C44H71NO13 and molecular weight 821.49255 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrate
Also Known As: tacrolimus
Application Areas
Top 5 of 7 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C44H71NO13 |
| Molecular Weight | 821.49255 g/mol |
| XLogP | 3.81 |
| Topological Polar Surface Area (TPSA) | 179.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Exact Mass | 821.49255 Da |
| Heavy Atoms | 58 |
| Complexity | 1480.0 |
| SMILES | C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=CC4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC.O |
| InChIKey | NWJQLQGQZSIBAF-SOFZWBTHSA-N |
Chemical Property Profile of tacrolimus
Property Insights of tacrolimus
The XLogP value of 3.81 indicates that tacrolimus is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 179.0 Ų indicates high polarity, suggesting tacrolimus may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, tacrolimus has 4 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of tacrolimus?
The CAS number of tacrolimus is 109581-93-3.
What is the molecular formula of tacrolimus?
The molecular formula of tacrolimus is C44H71NO13.
What is the molecular weight of tacrolimus?
The molecular weight of tacrolimus is 821.49255 g/mol.
Where can I buy tacrolimus?
You can request a quote for tacrolimus directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for tacrolimus?
Yes, CoreyChem provides custom synthesis services for tacrolimus and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.