3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester
TL;DR: 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester (CAS 10538-59-7) is a chemical compound with molecular formula C25H40O4 and molecular weight 404.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Also Known As: 7-ketolithocholic Methyl ester, Nutriacholic Acid Methyl Ester, methyl 7-ketolithocholate, Obeticholic Acid Impurity 34, Obeticholic Acid Intermediate 2
| Molecular Formula | C25H40O4 |
|---|---|
| Molecular Weight | 404.29 g/mol |
| LogP | 4.7745 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 404.29266 |
| Heavy Atoms | 29 |
| Complexity | 659.2088 |
Chemical Identifiers
| CAS Number | 10538-59-7 |
|---|---|
| SMILES | C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C |
Product Overview
3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester (CAS 10538-59-7), with molecular formula C25H40O4 and molecular weight 404.29 g/mol. IUPAC: methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
Chemical Property Profile of 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester
Property Insights of 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester
The XLogP value of 4.7745 indicates that 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester. Following Lipinski's Rule of Five, 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester has 1 hydrogen bond donor(s) and 4 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 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester?
The CAS number of 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester is 10538-59-7.
What is the molecular formula of 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester?
The molecular formula of 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester is C25H40O4.
What is the molecular weight of 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester?
The molecular weight of 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester is 404.29 g/mol.
Where can I buy 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester?
You can request a quote for 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.