Simvastatin acid
TL;DR: Simvastatin acid (CAS 121009-77-6) is a chemical compound with molecular formula C25H40O6 and molecular weight 436.2825 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
7-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Also Known As: Simvastatin acid, Tenivastatin, 7-{8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid, (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid, 1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-?,?-dihydroxy-2,6-dimethyl-, (?R,?R,1S,2S,6R,8S,8aR)-
Application Areas
Top 5 of 1 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C25H40O6 |
| Molecular Weight | 436.2825 g/mol |
| XLogP | 3.9 |
| Topological Polar Surface Area (TPSA) | 104.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 11 |
| Exact Mass | 436.2825 Da |
| Heavy Atoms | 31 |
| Complexity | 694.0 |
| SMILES | CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C |
| InChIKey | XWLXKKNPFMNSFA-UHFFFAOYSA-N |
Chemical Property Profile of Simvastatin acid
Property Insights of Simvastatin acid
The XLogP value of 3.9 indicates that Simvastatin acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Simvastatin acid. Following Lipinski's Rule of Five, Simvastatin acid has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Simvastatin acid?
The CAS number of Simvastatin acid is 121009-77-6.
What is the molecular formula of Simvastatin acid?
The molecular formula of Simvastatin acid is C25H40O6.
What is the molecular weight of Simvastatin acid?
The molecular weight of Simvastatin acid is 436.2825 g/mol.
Where can I buy Simvastatin acid?
You can request a quote for Simvastatin acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Simvastatin acid?
Yes, CoreyChem provides custom synthesis services for Simvastatin acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.