Ajugacumbin E
TL;DR: Ajugacumbin E (CAS 132922-43-1) is a chemical compound with molecular formula C31H42O12 and molecular weight 606.26764 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(1S,3S,4aR,5S,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 3-hydroxy-2-methylidenebutanoate
Also Known As: Ajugacumbin E, [(1S,3S,4aR,5S,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 3-hydroxy-2-methylidenebutanoate, {(2S,4S,4aR,5S,8S,8aR)-2,4,8-Tris(acetyloxy)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl 3-hydroxy-2-methylidenebutanoate, {2,4,8-Tris(acetyloxy)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl 3-hydroxy-2-methylidenebutanoate
Technical Specifications
| Molecular Formula | C31H42O12 |
| Molecular Weight | 606.26764 g/mol |
| XLogP | 2.0 |
| Topological Polar Surface Area (TPSA) | 164.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 14 |
| Exact Mass | 606.26764 Da |
| Heavy Atoms | 43 |
| Complexity | 1220.0 |
| SMILES | CC1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)[C@H](C[C@@H](C24CO4)OC(=O)C)OC(=O)C)COC(=O)C(=C)C(C)O)OC(=O)C |
| InChIKey | PIIQPVTUGULYTD-SPWUECPUSA-N |
Chemical Property Profile of Ajugacumbin E
Property Insights of Ajugacumbin E
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugacumbin E. The TPSA of 164.0 Ų indicates high polarity, suggesting Ajugacumbin E may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ajugacumbin E has 1 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Ajugacumbin E?
The CAS number of Ajugacumbin E is 132922-43-1.
What is the molecular formula of Ajugacumbin E?
The molecular formula of Ajugacumbin E is C31H42O12.
What is the molecular weight of Ajugacumbin E?
The molecular weight of Ajugacumbin E is 606.26764 g/mol.
Where can I buy Ajugacumbin E?
You can request a quote for Ajugacumbin E directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ajugacumbin E?
Yes, CoreyChem provides custom synthesis services for Ajugacumbin E and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.