Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate
TL;DR: Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate (CAS 53866-20-9) is a chemical compound with molecular formula C25H32O5 and molecular weight 412.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-2',3-dioxospiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
Also Known As: Spironolactone Impurity 14, Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate, ethyl(8r,9s,10r,13s,14s,17r)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',8,9,10,11,12,13,14,15,16-tetradecahydro-3'h-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-4'-carboxylate, Ethyl (1R,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-5',7-dioxo-2,3,3a,3b,7,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-4'-carboxylate, ethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-2',3-dioxospiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
| Molecular Formula | C25H32O5 |
|---|---|
| Molecular Weight | 412.22 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 69.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 412.22498 |
| Heavy Atoms | 30 |
| Complexity | 871.0 |
Chemical Identifiers
| CAS Number | 53866-20-9 |
|---|---|
| SMILES | CCOC(=O)C1C[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C=CC5=CC(=O)CC[C@]45C)C)OC1=O |
| InChIKey | UDYXOLXWRPSMNQ-GUVWBQEASA-N |
Product Overview
Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate (CAS 53866-20-9), with molecular formula C25H32O5 and molecular weight 412.22 g/mol. IUPAC: ethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-2',3-dioxospiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate.
Chemical Property Profile of Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate
Property Insights of Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate
The XLogP value of 3.2 indicates that Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate. Following Lipinski's Rule of Five, Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate 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 Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate?
The CAS number of Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate is 53866-20-9.
What is the molecular formula of Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate?
The molecular formula of Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate is C25H32O5.
What is the molecular weight of Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate?
The molecular weight of Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate is 412.22 g/mol.
Where can I buy Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate?
You can request a quote for Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-oxopregna-4,6-diene-21,17alpha-carbolactone-21-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.