Digitoxigenin-3-beta-N,N-diethylglycyl ester
TL;DR: Digitoxigenin-3-beta-N,N-diethylglycyl ester (CAS 42716-82-5) is a chemical compound with molecular formula C29H45NO5 and molecular weight 487.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(diethylamino)acetate
Also Known As: Digitoxigenin-3-beta-N,N-diethylglycyl ester, thiazolo<3,2-a>pyridinium 3-oxide, N,N-Diethylglycine 3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolide, Glycine, N,N-diethyl-, 3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolide, 3-[(N,N-Diethylglycyl)oxy]-14-hydroxycard-20(22)-enolide
| Molecular Formula | C29H45NO5 |
|---|---|
| Molecular Weight | 487.33 g/mol |
| LogP | 4.497 |
| Topological Polar Surface Area | 76.07 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 487.32977 |
| Heavy Atoms | 35 |
| Complexity | 882.2979 |
Chemical Identifiers
| CAS Number | 42716-82-5 |
|---|---|
| SMILES | CCN(CC)CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C |
Product Overview
Digitoxigenin-3-beta-N,N-diethylglycyl ester (CAS 42716-82-5), with molecular formula C29H45NO5 and molecular weight 487.33 g/mol. IUPAC: [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(diethylamino)acetate.
Chemical Property Profile of Digitoxigenin-3-beta-N,N-diethylglycyl ester
Property Insights of Digitoxigenin-3-beta-N,N-diethylglycyl ester
The XLogP value of 4.497 indicates that Digitoxigenin-3-beta-N,N-diethylglycyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 76.07 Ų falls within the moderate polarity range, balancing permeability and solubility for Digitoxigenin-3-beta-N,N-diethylglycyl ester. Following Lipinski's Rule of Five, Digitoxigenin-3-beta-N,N-diethylglycyl ester has 1 hydrogen bond donor(s) and 6 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 Digitoxigenin-3-beta-N,N-diethylglycyl ester?
The CAS number of Digitoxigenin-3-beta-N,N-diethylglycyl ester is 42716-82-5.
What is the molecular formula of Digitoxigenin-3-beta-N,N-diethylglycyl ester?
The molecular formula of Digitoxigenin-3-beta-N,N-diethylglycyl ester is C29H45NO5.
What is the molecular weight of Digitoxigenin-3-beta-N,N-diethylglycyl ester?
The molecular weight of Digitoxigenin-3-beta-N,N-diethylglycyl ester is 487.33 g/mol.
Where can I buy Digitoxigenin-3-beta-N,N-diethylglycyl ester?
You can request a quote for Digitoxigenin-3-beta-N,N-diethylglycyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digitoxigenin-3-beta-N,N-diethylglycyl ester?
Yes, KEHONG BIO provides custom synthesis services for Digitoxigenin-3-beta-N,N-diethylglycyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.