Ajugamarin B 2
TL;DR: Ajugamarin B 2 (CAS 121449-65-8) is a chemical compound with molecular formula C31H44O11 and molecular weight 592.2884 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(1R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-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 2, (4R,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(acetyloxy)-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)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-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, 8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5-[2-(acetyloxy)-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-, 8-(acetyloxy)-5-(2-(acetyloxy)-2-(2,5-dihydro-5-oxo-3-furanyl)ethyl)-8a-((acetyloxy)methyl)octahydro-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 | C31H44O11 |
| Molecular Weight | 592.2884 g/mol |
| XLogP | 3.0 |
| Topological Polar Surface Area (TPSA) | 144.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 14 |
| Exact Mass | 592.2884 Da |
| Heavy Atoms | 42 |
| Complexity | 1150.0 |
| SMILES | CC[C@H](C)C(=O)O[C@@H]1CCC2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C |
| InChIKey | UNNFPBMLPYVEEM-PKLXYFJKSA-N |
Chemical Property Profile of Ajugamarin B 2
Property Insights of Ajugamarin B 2
The XLogP value of 3.0 indicates that Ajugamarin B 2 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 144.0 Ų indicates high polarity, suggesting Ajugamarin B 2 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ajugamarin B 2 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 Ajugamarin B 2?
The CAS number of Ajugamarin B 2 is 121449-65-8.
What is the molecular formula of Ajugamarin B 2?
The molecular formula of Ajugamarin B 2 is C31H44O11.
What is the molecular weight of Ajugamarin B 2?
The molecular weight of Ajugamarin B 2 is 592.2884 g/mol.
Where can I buy Ajugamarin B 2?
You can request a quote for Ajugamarin B 2 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ajugamarin B 2?
Yes, CoreyChem provides custom synthesis services for Ajugamarin B 2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.