Ajugacumbin C
TL;DR: Ajugacumbin C (CAS 124961-68-8) is a chemical compound with molecular formula C31H42O11 and molecular weight 590.2727 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(1R,3S,4aR,5S,7R,8S,8aR)-1,3,5-triacetyloxy-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 (E)-2-methylbut-2-enoate
Also Known As: Ajugacumbin C, [(1R,3S,4aR,5S,7R,8S,8aR)-1,3,5-triacetyloxy-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 (E)-2-methylbut-2-enoate
Technical Specifications
| Molecular Formula | C31H42O11 |
| Molecular Weight | 590.2727 g/mol |
| XLogP | 3.1 |
| Topological Polar Surface Area (TPSA) | 144.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 13 |
| Exact Mass | 590.2727 Da |
| Heavy Atoms | 42 |
| Complexity | 1200.0 |
| SMILES | C/C=C(\C)/C(=O)OC[C@@]12[C@H](C[C@H]([C@]([C@H]1[C@@H](C[C@@H](C23CO3)OC(=O)C)OC(=O)C)(C)CCC4=CC(=O)OC4)C)OC(=O)C |
| InChIKey | YFBKCESBPAGZCB-DMOSALLVSA-N |
Chemical Property Profile of Ajugacumbin C
Property Insights of Ajugacumbin C
The XLogP value of 3.1 indicates that Ajugacumbin C is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 144.0 Ų indicates high polarity, suggesting Ajugacumbin C may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ajugacumbin C has 0 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Ajugacumbin C?
The CAS number of Ajugacumbin C is 124961-68-8.
What is the molecular formula of Ajugacumbin C?
The molecular formula of Ajugacumbin C is C31H42O11.
What is the molecular weight of Ajugacumbin C?
The molecular weight of Ajugacumbin C is 590.2727 g/mol.
Where can I buy Ajugacumbin C?
You can request a quote for Ajugacumbin C directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ajugacumbin C?
Yes, CoreyChem provides custom synthesis services for Ajugacumbin C and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.