3-Hydroxy-7-oxocholanoyltaurine
TL;DR: 3-Hydroxy-7-oxocholanoyltaurine (CAS 75808-01-4) is a chemical compound with molecular formula C26H43NO6S and molecular weight 497.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[(4R)-4-[(3R,5S,10S,13R,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]pentanoyl]amino]ethanesulfonic acid
Also Known As: 3-Hoct, 3-Hydroxy-7-oxocholanoyltaurine, Tauro-3alpha-hydroxy-7-keto-5beta-cholanoic acid, 3alpha-Hydroxy-7-keto-5beta-cholanoyltaurine, 3 alpha-hydroxy-7-keto-5 beta-cholanoyltaurine
| Molecular Formula | C26H43NO6S |
|---|---|
| Molecular Weight | 497.28 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 129.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 497.2811 |
| Heavy Atoms | 34 |
| Complexity | 899.0 |
Chemical Identifiers
| CAS Number | 75808-01-4 |
|---|---|
| SMILES | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C |
| InChIKey | QNRIYEYAHVEGQJ-ANIRCPOUSA-N |
Product Overview
3-Hydroxy-7-oxocholanoyltaurine (CAS 75808-01-4), with molecular formula C26H43NO6S and molecular weight 497.28 g/mol. IUPAC: 2-[[(4R)-4-[(3R,5S,10S,13R,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]pentanoyl]amino]ethanesulfonic acid.
Chemical Property Profile of 3-Hydroxy-7-oxocholanoyltaurine
Property Insights of 3-Hydroxy-7-oxocholanoyltaurine
The XLogP value of 3.3 indicates that 3-Hydroxy-7-oxocholanoyltaurine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 129.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Hydroxy-7-oxocholanoyltaurine. Following Lipinski's Rule of Five, 3-Hydroxy-7-oxocholanoyltaurine 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
Frequently Asked Questions
What is the CAS number of 3-Hydroxy-7-oxocholanoyltaurine?
The CAS number of 3-Hydroxy-7-oxocholanoyltaurine is 75808-01-4.
What is the molecular formula of 3-Hydroxy-7-oxocholanoyltaurine?
The molecular formula of 3-Hydroxy-7-oxocholanoyltaurine is C26H43NO6S.
What is the molecular weight of 3-Hydroxy-7-oxocholanoyltaurine?
The molecular weight of 3-Hydroxy-7-oxocholanoyltaurine is 497.28 g/mol.
Where can I buy 3-Hydroxy-7-oxocholanoyltaurine?
You can request a quote for 3-Hydroxy-7-oxocholanoyltaurine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Hydroxy-7-oxocholanoyltaurine?
Yes, KEHONG BIO provides custom synthesis services for 3-Hydroxy-7-oxocholanoyltaurine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.