Methyl deoxycholate
TL;DR: Methyl deoxycholate (CAS 3743-95-1) is a chemical compound with molecular formula C25H42O4 and molecular weight 406.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoate
Also Known As: Methyl desoxycholate, Methyl deoxycholate, Methyl 7-Deoxycholate, alpha-cyclociral, Methyl 7-desoxycholate
| Molecular Formula | C25H42O4 |
|---|---|
| Molecular Weight | 406.31 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 66.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 406.30832 |
| Heavy Atoms | 29 |
| Complexity | 620.0 |
Chemical Identifiers
| CAS Number | 3743-95-1 |
|---|---|
| SMILES | C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
| InChIKey | ZHUOOEGSSFNTNP-JMKDMENQSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl deoxycholate (CAS 3743-95-1), with molecular formula C25H42O4 and molecular weight 406.31 g/mol. IUPAC: methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoate.
Chemical Property Profile of Methyl deoxycholate
Property Insights of Methyl deoxycholate
The XLogP value of 5.2 indicates that Methyl deoxycholate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl deoxycholate. Following Lipinski's Rule of Five, Methyl deoxycholate has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl deoxycholate?
The CAS number of Methyl deoxycholate is 3743-95-1.
What is the molecular formula of Methyl deoxycholate?
The molecular formula of Methyl deoxycholate is C25H42O4.
What is the molecular weight of Methyl deoxycholate?
The molecular weight of Methyl deoxycholate is 406.31 g/mol.
Where can I buy Methyl deoxycholate?
You can request a quote for Methyl deoxycholate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl deoxycholate?
Yes, KEHONG BIO provides custom synthesis services for Methyl deoxycholate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.