tacrolimus
TL;DR: tacrolimus (CAS 109581-93-3) is a chemical compound with molecular formula C44H71NO13 and molecular weight 821.49 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(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
| Molecular Formula | C44H71NO13 |
|---|---|
| Molecular Weight | 821.49 g/mol |
| LogP | 3.81 |
| Topological Polar Surface Area | 179.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Exact Mass | 821.49255 |
| Heavy Atoms | 58 |
| Complexity | 1480.0 |
Chemical Identifiers
| CAS Number | 109581-93-3 |
|---|---|
| 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 |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
tacrolimus (CAS 109581-93-3), with molecular formula C44H71NO13 and molecular weight 821.49 g/mol. IUPAC: (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.
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
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 821.49 g/mol.
Where can I buy tacrolimus?
You can request a quote for tacrolimus directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tacrolimus?
Yes, KEHONG BIO provides custom synthesis services for tacrolimus and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.