Ajugamarin E 3
TL;DR: Ajugamarin E 3 (CAS 123297-96-1) 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.
[(1S)-2-[(1S,2R,4S,4aR,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-8-hydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate
Also Known As: Ajugamarin E 3, (1S)-2-{(4R,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-8a-[(acetyloxy)methyl]-4-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl}-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate, [(1S)-2-[(1S,2R,4S,4aR,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-8-hydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate, 2-{8-(Acetyloxy)-8a-[(acetyloxy)methyl]-4-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl}-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylbutanoate, Butanoic acid, 2-methyl-, (1S)-2-((1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)octahydro-4-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (2S)-
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](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CCC23CO3)O)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 |
| InChIKey | DRXQFROYDPGCHB-HMDICYLKSA-N |
Chemical Property Profile of Ajugamarin E 3
Property Insights of Ajugamarin E 3
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugamarin E 3. The TPSA of 138.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajugamarin E 3. Following Lipinski's Rule of Five, Ajugamarin E 3 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 E 3?
The CAS number of Ajugamarin E 3 is 123297-96-1.
What is the molecular formula of Ajugamarin E 3?
The molecular formula of Ajugamarin E 3 is C29H42O10.
What is the molecular weight of Ajugamarin E 3?
The molecular weight of Ajugamarin E 3 is 550.2778 g/mol.
Where can I buy Ajugamarin E 3?
You can request a quote for Ajugamarin E 3 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ajugamarin E 3?
Yes, CoreyChem provides custom synthesis services for Ajugamarin E 3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.