Ajugarin III
TL;DR: Ajugarin III (CAS 62640-07-7) is a chemical compound with molecular formula C24H36O8 and molecular weight 452.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[5-acetyloxy-4-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
Also Known As: Ajugarin III, [4-(Acetyloxy)-5-hydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl acetate, [5-acetyloxy-4-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
| Molecular Formula | C24H36O8 |
|---|---|
| Molecular Weight | 452.24 g/mol |
| LogP | 2.3006 |
| Topological Polar Surface Area | 119.36 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 452.24103 |
| Heavy Atoms | 32 |
| Complexity | 790.8687 |
Chemical Identifiers
| CAS Number | 62640-07-7 |
|---|---|
| SMILES | CC1CC(C2(C(C1(C)CCC3=CC(=O)OC3)CCCC2(CO)O)COC(=O)C)OC(=O)C |
Product Overview
Ajugarin III (CAS 62640-07-7), with molecular formula C24H36O8 and molecular weight 452.24 g/mol. IUPAC: [5-acetyloxy-4-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate.
Chemical Property Profile of Ajugarin III
Property Insights of Ajugarin III
The XLogP value of 2.3006 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugarin III. The TPSA of 119.36 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajugarin III. Following Lipinski's Rule of Five, Ajugarin III has 2 hydrogen bond donor(s) and 8 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 III?
The CAS number of Ajugarin III is 62640-07-7.
What is the molecular formula of Ajugarin III?
The molecular formula of Ajugarin III is C24H36O8.
What is the molecular weight of Ajugarin III?
The molecular weight of Ajugarin III is 452.24 g/mol.
Where can I buy Ajugarin III?
You can request a quote for Ajugarin III directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugarin III?
Yes, KEHONG BIO provides custom synthesis services for Ajugarin III and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.