Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate
TL;DR: Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate (CAS 21059-40-5) is a chemical compound with molecular formula C28H44O7 and molecular weight 492.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(3-ethoxycarbonyloxy-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
Also Known As: methyl 3-[(ethoxycarbonyl)oxy]-12-hydroxy-7-oxocholan-24-oate, Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate, Methyl 3alpha-[(ethoxycarbonyl)oxy]-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate, methyl 4-(3-ethoxycarbonyloxy-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate, EINECS 244-183-7
| Molecular Formula | C28H44O7 |
|---|---|
| Molecular Weight | 492.31 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 99.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 492.30872 |
| Heavy Atoms | 35 |
| Complexity | 826.0 |
Chemical Identifiers
| CAS Number | 21059-40-5 |
|---|---|
| SMILES | CCOC(=O)OC1CCC2(C(C1)CC(=O)C3C2CC(C4(C3CCC4C(C)CCC(=O)OC)C)O)C |
| InChIKey | JSTLLHLKEQTGOF-UHFFFAOYSA-N |
Product Overview
Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate (CAS 21059-40-5), with molecular formula C28H44O7 and molecular weight 492.31 g/mol. IUPAC: methyl 4-(3-ethoxycarbonyloxy-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate.
Chemical Property Profile of Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate
Property Insights of Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate
The XLogP value of 5.0 indicates that Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate. Following Lipinski's Rule of Five, Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate has 1 hydrogen bond donor(s) and 7 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 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate?
The CAS number of Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate is 21059-40-5.
What is the molecular formula of Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate?
The molecular formula of Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate is C28H44O7.
What is the molecular weight of Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate?
The molecular weight of Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate is 492.31 g/mol.
Where can I buy Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate?
You can request a quote for Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-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 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3alpha-((ethoxycarbonyl)oxy)-12alpha-hydroxy-7-oxo-5beta-cholan-24-oate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.