Methyl 3,7,12-trioxocholan-24-oate
TL;DR: Methyl 3,7,12-trioxocholan-24-oate (CAS 7727-82-4) is a chemical compound with molecular formula C25H36O5 and molecular weight 416.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
Also Known As: Methyl 3,7,12-trioxocholan-24-oate, methyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate, Cholan-24-oic acid, 3,7,12-trioxo-, methyl ester, 5-beta-CHOLANIC ACID-3,7,12-TRIONE METHYL ESTER, (4S)-methyl 4-((5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
| Molecular Formula | C25H36O5 |
|---|---|
| Molecular Weight | 416.26 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 77.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 416.2563 |
| Heavy Atoms | 30 |
| Complexity | 772.0 |
Chemical Identifiers
| CAS Number | 7727-82-4 |
|---|---|
| SMILES | CC(CCC(=O)OC)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C |
| InChIKey | ZNRVRJLOYAQJBW-UHFFFAOYSA-N |
Product Overview
Methyl 3,7,12-trioxocholan-24-oate (CAS 7727-82-4), with molecular formula C25H36O5 and molecular weight 416.26 g/mol. IUPAC: methyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate.
Chemical Property Profile of Methyl 3,7,12-trioxocholan-24-oate
Property Insights of Methyl 3,7,12-trioxocholan-24-oate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3,7,12-trioxocholan-24-oate. The TPSA of 77.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3,7,12-trioxocholan-24-oate. Following Lipinski's Rule of Five, Methyl 3,7,12-trioxocholan-24-oate has 0 hydrogen bond donor(s) and 5 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 Methyl 3,7,12-trioxocholan-24-oate?
The CAS number of Methyl 3,7,12-trioxocholan-24-oate is 7727-82-4.
What is the molecular formula of Methyl 3,7,12-trioxocholan-24-oate?
The molecular formula of Methyl 3,7,12-trioxocholan-24-oate is C25H36O5.
What is the molecular weight of Methyl 3,7,12-trioxocholan-24-oate?
The molecular weight of Methyl 3,7,12-trioxocholan-24-oate is 416.26 g/mol.
Where can I buy Methyl 3,7,12-trioxocholan-24-oate?
You can request a quote for Methyl 3,7,12-trioxocholan-24-oate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3,7,12-trioxocholan-24-oate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3,7,12-trioxocholan-24-oate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.