EINECS 219-879-9
TL;DR: EINECS 219-879-9 (CAS 2561-01-5) is a chemical compound with molecular formula C25H31FO9 and molecular weight 494.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
Also Known As: 9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione 21-(hydrogen succinate), 4-{[(11, A,16, A)-9-fluoro-11,16,17-trihydroxy-3,20-dioxopregna-1,4-dien-21-yl]oxy}-4-oxobutanoic acid, 21-(3-Carboxy-1-oxopropoxy)-9-fluoro-11beta,16alpha,17alpha-trihydroxypregna-1,4-diene-3,20-dione
| Molecular Formula | C25H31FO9 |
|---|---|
| Molecular Weight | 494.20 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 158.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 494.19522 |
| Heavy Atoms | 35 |
| Complexity | 1040.0 |
Chemical Identifiers
| CAS Number | 2561-01-5 |
|---|---|
| SMILES | C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)COC(=O)CCC(=O)O)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O |
| InChIKey | LANLTRZXAVUOPI-OKKOOQLDSA-N |
Product Overview
EINECS 219-879-9 (CAS 2561-01-5), with molecular formula C25H31FO9 and molecular weight 494.20 g/mol. IUPAC: 4-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid.
Chemical Property Profile of EINECS 219-879-9
Property Insights of EINECS 219-879-9
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for EINECS 219-879-9. The TPSA of 158.0 Ų indicates high polarity, suggesting EINECS 219-879-9 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, EINECS 219-879-9 has 4 hydrogen bond donor(s) and 10 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 EINECS 219-879-9?
The CAS number of EINECS 219-879-9 is 2561-01-5.
What is the molecular formula of EINECS 219-879-9?
The molecular formula of EINECS 219-879-9 is C25H31FO9.
What is the molecular weight of EINECS 219-879-9?
The molecular weight of EINECS 219-879-9 is 494.20 g/mol.
Where can I buy EINECS 219-879-9?
You can request a quote for EINECS 219-879-9 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for EINECS 219-879-9?
Yes, KEHONG BIO provides custom synthesis services for EINECS 219-879-9 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.