Ajugamarin B 3
TL;DR: Ajugamarin B 3 (CAS 121449-66-9) is a chemical compound with molecular formula C27H40O9 and molecular weight 508.26724 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(1R,4aR,5S,7R,8S,8aR)-4a-(acetyloxymethyl)-5-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
Also Known As: Ajugamarin B 3, (4R,4aR,5S,6R,8S,8aR)-8a-[(Acetyloxy)methyl]-8-hydroxy-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate, [(1R,4aR,5S,7R,8S,8aR)-4a-(acetyloxymethyl)-5-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate, 8a-[(Acetyloxy)methyl]-8-hydroxy-5-[2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl 2-methylbutanoate, Butanoic acid, 2-methyl-, 8a-((acetyloxy)methyl)-5-(2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl)octahydro-8-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-4-yl ester, (1R-(1alpha,4beta(S*),4abeta,5beta(S*),6alpha,8alpha,8aalpha))-
Technical Specifications
| Molecular Formula | C27H40O9 |
| Molecular Weight | 508.26724 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 132.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Exact Mass | 508.26724 Da |
| Heavy Atoms | 36 |
| Complexity | 930.0 |
| SMILES | CC[C@H](C)C(=O)O[C@@H]1CCC2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3O)C)(C)C[C@@H](C4=CC(=O)OC4)O)COC(=O)C |
| InChIKey | CLJVKWUXMLHMNP-UUSPLHFDSA-N |
Chemical Property Profile of Ajugamarin B 3
Property Insights of Ajugamarin B 3
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugamarin B 3. The TPSA of 132.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajugamarin B 3. Following Lipinski's Rule of Five, Ajugamarin B 3 has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Ajugamarin B 3?
The CAS number of Ajugamarin B 3 is 121449-66-9.
What is the molecular formula of Ajugamarin B 3?
The molecular formula of Ajugamarin B 3 is C27H40O9.
What is the molecular weight of Ajugamarin B 3?
The molecular weight of Ajugamarin B 3 is 508.26724 g/mol.
Where can I buy Ajugamarin B 3?
You can request a quote for Ajugamarin B 3 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ajugamarin B 3?
Yes, CoreyChem provides custom synthesis services for Ajugamarin B 3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.