![4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid structure](/static/products/1058/105877-77-8.webp)
4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid
TL;DR: 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid (CAS 105877-77-8) is a chemical compound with molecular formula C31H45NO5 and molecular weight 511.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[(4R)-4-[(3R,5S,7S,10S,13R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid
Also Known As: 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid, 4-{[(8xi,9xi,14xi)-3alpha,7beta-Dihydroxy-24-oxo-5beta,17alpha-cholan-24-yl]amino}benzoic acid
| Molecular Formula | C31H45NO5 |
|---|---|
| Molecular Weight | 511.33 g/mol |
| LogP | 5.8 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 511.32977 |
| Heavy Atoms | 37 |
| Complexity | 855.0 |
Chemical Identifiers
| CAS Number | 105877-77-8 |
|---|---|
| SMILES | C[C@H](CCC(=O)NC1=CC=C(C=C1)C(=O)O)[C@@H]2CCC3[C@@]2(CCC4C3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C |
| InChIKey | XTAJJBNJCJLSMK-LMEOBYDVSA-N |
Product Overview
4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid (CAS 105877-77-8), with molecular formula C31H45NO5 and molecular weight 511.33 g/mol. IUPAC: 4-[[(4R)-4-[(3R,5S,7S,10S,13R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzoic acid.
Chemical Property Profile of 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid
Property Insights of 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid
The XLogP value of 5.8 indicates that 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid. Following Lipinski's Rule of Five, 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid has 4 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid?
The CAS number of 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid is 105877-77-8.
What is the molecular formula of 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid?
The molecular formula of 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid is C31H45NO5.
What is the molecular weight of 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid?
The molecular weight of 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid is 511.33 g/mol.
Where can I buy 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid?
You can request a quote for 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-[(3,7-Dihydroxy-24-oxocholan-24-yl)amino]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.