Dexamethasone 21-(beta-isothiocyanatoethyl)thioether
TL;DR: Dexamethasone 21-(beta-isothiocyanatoethyl)thioether (CAS 131567-23-2) is a chemical compound with molecular formula C25H32FNO4S2 and molecular weight 493.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-[2-(2-isothiocyanatoethylsulfanyl)acetyl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Also Known As: Dex-ncs, Dexamethasone 21-(beta-isothiocyanatoethyl)thioether, (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-[2-(2-isothiocyanatoethylsulfanyl)acetyl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one, (11, A,16
| Molecular Formula | C25H32FNO4S2 |
|---|---|
| Molecular Weight | 493.18 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 144.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 493.1757 |
| Heavy Atoms | 33 |
| Complexity | 977.0 |
Chemical Identifiers
| CAS Number | 131567-23-2 |
|---|---|
| SMILES | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CSCCN=C=S)O)C)O)F)C |
| InChIKey | WTZZZLTVUGGSLC-DCWIGXARSA-N |
Product Overview
Dexamethasone 21-(beta-isothiocyanatoethyl)thioether (CAS 131567-23-2), with molecular formula C25H32FNO4S2 and molecular weight 493.18 g/mol. IUPAC: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-[2-(2-isothiocyanatoethylsulfanyl)acetyl]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
Chemical Property Profile of Dexamethasone 21-(beta-isothiocyanatoethyl)thioether
Property Insights of Dexamethasone 21-(beta-isothiocyanatoethyl)thioether
The XLogP value of 3.9 indicates that Dexamethasone 21-(beta-isothiocyanatoethyl)thioether is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 144.0 Ų indicates high polarity, suggesting Dexamethasone 21-(beta-isothiocyanatoethyl)thioether may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dexamethasone 21-(beta-isothiocyanatoethyl)thioether has 2 hydrogen bond donor(s) and 8 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 Dexamethasone 21-(beta-isothiocyanatoethyl)thioether?
The CAS number of Dexamethasone 21-(beta-isothiocyanatoethyl)thioether is 131567-23-2.
What is the molecular formula of Dexamethasone 21-(beta-isothiocyanatoethyl)thioether?
The molecular formula of Dexamethasone 21-(beta-isothiocyanatoethyl)thioether is C25H32FNO4S2.
What is the molecular weight of Dexamethasone 21-(beta-isothiocyanatoethyl)thioether?
The molecular weight of Dexamethasone 21-(beta-isothiocyanatoethyl)thioether is 493.18 g/mol.
Where can I buy Dexamethasone 21-(beta-isothiocyanatoethyl)thioether?
You can request a quote for Dexamethasone 21-(beta-isothiocyanatoethyl)thioether directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dexamethasone 21-(beta-isothiocyanatoethyl)thioether?
Yes, KEHONG BIO provides custom synthesis services for Dexamethasone 21-(beta-isothiocyanatoethyl)thioether and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.