3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid
TL;DR: 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid (CAS 547-98-8) is a chemical compound with molecular formula C27H46O5 and molecular weight 450.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Also Known As: Coprocholic acid, Trihydroxycholestanoic acid, Coprocholate, THCA, trihydroxycoprostanic acid
| Molecular Formula | C27H46O5 |
|---|---|
| Molecular Weight | 450.33 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 98.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 450.33453 |
| Heavy Atoms | 32 |
| Complexity | 696.0 |
Chemical Identifiers
| CAS Number | 547-98-8 |
|---|---|
| SMILES | C[C@H](CCCC(C)C(=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)O)C)O)O)C |
| InChIKey | CNWPIIOQKZNXBB-VCVMUKOKSA-N |
Product Overview
3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid (CAS 547-98-8), with molecular formula C27H46O5 and molecular weight 450.33 g/mol. IUPAC: (6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid.
Chemical Property Profile of 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid
Property Insights of 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid
The XLogP value of 5.2 indicates that 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid. Following Lipinski's Rule of Five, 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic 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 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid?
The CAS number of 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid is 547-98-8.
What is the molecular formula of 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid?
The molecular formula of 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid is C27H46O5.
What is the molecular weight of 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid?
The molecular weight of 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid is 450.33 g/mol.
Where can I buy 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid?
You can request a quote for 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid?
Yes, KEHONG BIO provides custom synthesis services for 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.