Methyl-3-ketocholate
TL;DR: Methyl-3-ketocholate (CAS 14772-99-7) is a chemical compound with molecular formula C25H40O5 and molecular weight 420.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(5R,7R,12S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Also Known As: Methyl-3-ketocholate, Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate, Methyl 5-.beta.-cholan-7-.alpha.-12-.alpha.-diol-3-one-24-oate, methyl 4-[(5R,7R,12S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
| Molecular Formula | C25H40O5 |
|---|---|
| Molecular Weight | 420.29 g/mol |
| LogP | 3.7453 |
| Topological Polar Surface Area | 83.83 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 420.28757 |
| Heavy Atoms | 30 |
| Complexity | 691.0265 |
Chemical Identifiers
| CAS Number | 14772-99-7 |
|---|---|
| SMILES | CC(CCC(=O)OC)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CCC(=O)C4)C)O)O)C |
Product Overview
Methyl-3-ketocholate (CAS 14772-99-7), with molecular formula C25H40O5 and molecular weight 420.29 g/mol. IUPAC: methyl 4-[(5R,7R,12S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
Chemical Property Profile of Methyl-3-ketocholate
Property Insights of Methyl-3-ketocholate
The XLogP value of 3.7453 indicates that Methyl-3-ketocholate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.83 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl-3-ketocholate. Following Lipinski's Rule of Five, Methyl-3-ketocholate has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl-3-ketocholate?
The CAS number of Methyl-3-ketocholate is 14772-99-7.
What is the molecular formula of Methyl-3-ketocholate?
The molecular formula of Methyl-3-ketocholate is C25H40O5.
What is the molecular weight of Methyl-3-ketocholate?
The molecular weight of Methyl-3-ketocholate is 420.29 g/mol.
Where can I buy Methyl-3-ketocholate?
You can request a quote for Methyl-3-ketocholate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl-3-ketocholate?
Yes, KEHONG BIO provides custom synthesis services for Methyl-3-ketocholate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.