Ajugarin I
TL;DR: Ajugarin I (CAS 62640-05-5) is a chemical compound with molecular formula C24H34O7 and molecular weight 434.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
Also Known As: Ajugarin I, ajugarin, Ajugarin-I, AJUGARIN-I [MI], [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
| Molecular Formula | C24H34O7 |
|---|---|
| Molecular Weight | 434.23 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 91.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 434.23044 |
| Heavy Atoms | 31 |
| Complexity | 804.0 |
Chemical Identifiers
| CAS Number | 62640-05-5 |
|---|---|
| SMILES | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC[C@]24CO4)COC(=O)C)OC(=O)C |
| InChIKey | RNYBNBANBCQZON-PGQNDPHJSA-N |
Product Overview
Ajugarin I (CAS 62640-05-5), with molecular formula C24H34O7 and molecular weight 434.23 g/mol. IUPAC: [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate.
Chemical Property Profile of Ajugarin I
Property Insights of Ajugarin I
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugarin I. The TPSA of 91.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajugarin I. Following Lipinski's Rule of Five, Ajugarin I has 0 hydrogen bond donor(s) and 7 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 I?
The CAS number of Ajugarin I is 62640-05-5.
What is the molecular formula of Ajugarin I?
The molecular formula of Ajugarin I is C24H34O7.
What is the molecular weight of Ajugarin I?
The molecular weight of Ajugarin I is 434.23 g/mol.
Where can I buy Ajugarin I?
You can request a quote for Ajugarin I directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugarin I?
Yes, KEHONG BIO provides custom synthesis services for Ajugarin I and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.