3-苯甲酰胆酸
TL;DR: 3-苯甲酰胆酸 (CAS 118121-37-2) is a chemical compound with molecular formula C31H44O6 and molecular weight 512.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-苯甲酰胆酸
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-benzoyloxy-7,12-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]pentanoic acid
Also Known As: 3-Benzoylcholic acid, 3-(Benzoyloxy)-7,12-dihydroxycholan-24-oic acid, (3alpha,5beta,7alpha,12alpha)-3-(Benzoyloxy)-7,12-dihydroxycholan-24-oic acid, 3-(Benzoyloxy)-7,12-dihydroxycholan-24-oic acid (3alpha,5beta,7alpha,12alpha)-, (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-benzoyloxy-7,12-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]pentanoic acid
| Molecular Formula | C31H44O6 |
|---|---|
| Molecular Weight | 512.31 g/mol |
| LogP | 5.3134 |
| Topological Polar Surface Area | 104.06 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 512.3138 |
| Heavy Atoms | 37 |
| Complexity | 994.6722 |
Chemical Identifiers
| CAS Number | 118121-37-2 |
|---|---|
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C5=CC=CC=C5)C)O)O)C |
Product Overview
3-苯甲酰胆酸 (CAS 118121-37-2), with molecular formula C31H44O6 and molecular weight 512.31 g/mol. IUPAC: (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-benzoyloxy-7,12-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]pentanoic acid.
Chemical Property Profile of 3-苯甲酰胆酸
Property Insights of 3-苯甲酰胆酸
The XLogP value of 5.3134 indicates that 3-苯甲酰胆酸 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 104.06 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-苯甲酰胆酸. Following Lipinski's Rule of Five, 3-苯甲酰胆酸 has 3 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 3-苯甲酰胆酸?
The CAS number of 3-苯甲酰胆酸 is 118121-37-2.
What is the molecular formula of 3-苯甲酰胆酸?
The molecular formula of 3-苯甲酰胆酸 is C31H44O6.
What is the molecular weight of 3-苯甲酰胆酸?
The molecular weight of 3-苯甲酰胆酸 is 512.31 g/mol.
Where can I buy 3-苯甲酰胆酸?
You can request a quote for 3-苯甲酰胆酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-苯甲酰胆酸?
Yes, KEHONG BIO provides custom synthesis services for 3-苯甲酰胆酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.