Ajugarin IV
TL;DR: Ajugarin IV (CAS 82225-47-6) is a chemical compound with molecular formula C23H34O6 and molecular weight 406.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,4aR,5R,6R,8S,8aR)-8-acetyloxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
Also Known As: Pibaxizine, Ajugarin IV, Methyl (1R,4aR,5R,6R,8S,8aR)-8-(acetyloxy)-5,6,8a-trimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalene-1-carboxylate, methyl (1R,4aR,5R,6R,8S,8aR)-8-acetyloxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
| Molecular Formula | C23H34O6 |
|---|---|
| Molecular Weight | 406.24 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 78.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 406.23553 |
| Heavy Atoms | 29 |
| Complexity | 712.0 |
Chemical Identifiers
| CAS Number | 82225-47-6 |
|---|---|
| SMILES | C[C@@H]1C[C@@H]([C@]2([C@@H](CCC[C@@H]2[C@]1(C)CCC3=CC(=O)OC3)C(=O)OC)C)OC(=O)C |
| InChIKey | IPBJLEBCIOWRHJ-AUWRRVHXSA-N |
Product Overview
Ajugarin IV (CAS 82225-47-6), with molecular formula C23H34O6 and molecular weight 406.24 g/mol. IUPAC: methyl (1R,4aR,5R,6R,8S,8aR)-8-acetyloxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate.
Chemical Property Profile of Ajugarin IV
Property Insights of Ajugarin IV
The XLogP value of 4.1 indicates that Ajugarin IV is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajugarin IV. Following Lipinski's Rule of Five, Ajugarin IV has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ajugarin IV?
The CAS number of Ajugarin IV is 82225-47-6.
What is the molecular formula of Ajugarin IV?
The molecular formula of Ajugarin IV is C23H34O6.
What is the molecular weight of Ajugarin IV?
The molecular weight of Ajugarin IV is 406.24 g/mol.
Where can I buy Ajugarin IV?
You can request a quote for Ajugarin IV directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugarin IV?
Yes, KEHONG BIO provides custom synthesis services for Ajugarin IV and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.