Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate
TL;DR: Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate (CAS 60354-42-9) is a chemical compound with molecular formula C27H40O6 and molecular weight 460.2825 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Also Known As: Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate, Methyl 7-(acetyloxy)-3,12-dioxocholan-24-oate, Methyl 7-(acetyloxy)-3,12-dioxocholan-24-oate #, methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate, Methyl 7alpha-(acetyloxy)-3,12-dioxo-5beta-cholan-24-oate
Technical Specifications
| Molecular Formula | C27H40O6 |
| Molecular Weight | 460.2825 g/mol |
| XLogP | 3.7 |
| Topological Polar Surface Area (TPSA) | 86.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 460.2825 Da |
| Heavy Atoms | 33 |
| Complexity | 834.0 |
| SMILES | C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)OC(=O)C)C |
| InChIKey | OMMPWAYKPXWRDV-MAWLZVMFSA-N |
Chemical Property Profile of Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate
Property Insights of Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate
The XLogP value of 3.7 indicates that Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate. Following Lipinski's Rule of Five, Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate has 0 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 Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate?
The CAS number of Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate is 60354-42-9.
What is the molecular formula of Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate?
The molecular formula of Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate is C27H40O6.
What is the molecular weight of Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate?
The molecular weight of Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate is 460.2825 g/mol.
Where can I buy Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate?
You can request a quote for Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate?
Yes, CoreyChem provides custom synthesis services for Methyl (5beta,7alpha)-7-acetoxy-3,12-dioxocholan-24-oate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.