Tacrolimus-13C,D2
TL;DR: Tacrolimus-13C,D2 (CAS 104987-11-3) is a chemical compound with molecular formula C44H69NO12 and molecular weight 803.48 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,14-dihydroxy-12-[1-(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
Also Known As: tacrolimus, Tacrolimus-13C,D2, 8-Epitacrolimus, Tacrolimus (monohydrate), FK-506 (Tacrolimus)
| Molecular Formula | C44H69NO12 |
|---|---|
| Molecular Weight | 803.48 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 178.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 7 |
| Exact Mass | 803.482 |
| Heavy Atoms | 57 |
| Complexity | 1480.0 |
Chemical Identifiers
| CAS Number | 104987-11-3 |
|---|---|
| SMILES | CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC |
| InChIKey | QJJXYPPXXYFBGM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Tacrolimus-13C,D2 (CAS 104987-11-3), with molecular formula C44H69NO12 and molecular weight 803.48 g/mol. IUPAC: 1,14-dihydroxy-12-[1-(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.
Chemical Property Profile of Tacrolimus-13C,D2
Property Insights of Tacrolimus-13C,D2
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tacrolimus-13C,D2. The TPSA of 178.0 Ų indicates high polarity, suggesting Tacrolimus-13C,D2 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Tacrolimus-13C,D2 has 3 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Tacrolimus-13C,D2?
The CAS number of Tacrolimus-13C,D2 is 104987-11-3.
What is the molecular formula of Tacrolimus-13C,D2?
The molecular formula of Tacrolimus-13C,D2 is C44H69NO12.
What is the molecular weight of Tacrolimus-13C,D2?
The molecular weight of Tacrolimus-13C,D2 is 803.48 g/mol.
Where can I buy Tacrolimus-13C,D2?
You can request a quote for Tacrolimus-13C,D2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tacrolimus-13C,D2?
Yes, KEHONG BIO provides custom synthesis services for Tacrolimus-13C,D2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.