Ajugamarin B 1
TL;DR: Ajugamarin B 1 (CAS 121521-88-8) is a chemical compound with molecular formula C29H42O10 and molecular weight 550.2778 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-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 1, (4R,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-8a-[(acetyloxy)methyl]-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)-5-acetyloxy-4a-(acetyloxymethyl)-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, 8-(Acetyloxy)-8a-[(acetyloxy)methyl]-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
Technical Specifications
| Molecular Formula | C29H42O10 |
| Molecular Weight | 550.2778 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 138.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Exact Mass | 550.2778 Da |
| Heavy Atoms | 39 |
| Complexity | 1040.0 |
| 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)O)COC(=O)C |
| InChIKey | BRIXIZXUQQCUIP-OFLICERBSA-N |
Chemical Property Profile of Ajugamarin B 1
Property Insights of Ajugamarin B 1
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugamarin B 1. The TPSA of 138.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajugamarin B 1. Following Lipinski's Rule of Five, Ajugamarin B 1 has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Ajugamarin B 1?
The CAS number of Ajugamarin B 1 is 121521-88-8.
What is the molecular formula of Ajugamarin B 1?
The molecular formula of Ajugamarin B 1 is C29H42O10.
What is the molecular weight of Ajugamarin B 1?
The molecular weight of Ajugamarin B 1 is 550.2778 g/mol.
Where can I buy Ajugamarin B 1?
You can request a quote for Ajugamarin B 1 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ajugamarin B 1?
Yes, CoreyChem provides custom synthesis services for Ajugamarin B 1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.