Digitoxigenin-3-beta-N-glycylglycyl ester
TL;DR: Digitoxigenin-3-beta-N-glycylglycyl ester (CAS 42716-86-9) is a chemical compound with molecular formula C27H40N2O6 and molecular weight 488.29 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-[(2-aminoacetyl)amino]acetate
Also Known As: Digitoxigenin-3-beta-N-glycylglycyl ester, Digitoxigenin 3-beta-N-glycylglycyl ester, Glycine, N-(aminoacetyl)-, 3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolide, 3beta-[N-(Aminoacetyl)glycyloxy]-14-hydroxy-5beta-card-20(22)-enolide, 3-{[N-(2-Amino-1-hydroxyethylidene)glycyl]oxy}-14-hydroxycard-20(22)-enolide
| Molecular Formula | C27H40N2O6 |
|---|---|
| Molecular Weight | 488.29 g/mol |
| LogP | 2.2301 |
| Topological Polar Surface Area | 127.95 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 488.28864 |
| Heavy Atoms | 35 |
| Complexity | 934.63226 |
Chemical Identifiers
| CAS Number | 42716-86-9 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)CNC(=O)CN |
Product Overview
Digitoxigenin-3-beta-N-glycylglycyl ester (CAS 42716-86-9), with molecular formula C27H40N2O6 and molecular weight 488.29 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-[(2-aminoacetyl)amino]acetate.
Chemical Property Profile of Digitoxigenin-3-beta-N-glycylglycyl ester
Property Insights of Digitoxigenin-3-beta-N-glycylglycyl ester
The XLogP value of 2.2301 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Digitoxigenin-3-beta-N-glycylglycyl ester. The TPSA of 127.95 Ų falls within the moderate polarity range, balancing permeability and solubility for Digitoxigenin-3-beta-N-glycylglycyl ester. Following Lipinski's Rule of Five, Digitoxigenin-3-beta-N-glycylglycyl ester has 3 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 Digitoxigenin-3-beta-N-glycylglycyl ester?
The CAS number of Digitoxigenin-3-beta-N-glycylglycyl ester is 42716-86-9.
What is the molecular formula of Digitoxigenin-3-beta-N-glycylglycyl ester?
The molecular formula of Digitoxigenin-3-beta-N-glycylglycyl ester is C27H40N2O6.
What is the molecular weight of Digitoxigenin-3-beta-N-glycylglycyl ester?
The molecular weight of Digitoxigenin-3-beta-N-glycylglycyl ester is 488.29 g/mol.
Where can I buy Digitoxigenin-3-beta-N-glycylglycyl ester?
You can request a quote for Digitoxigenin-3-beta-N-glycylglycyl 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-glycylglycyl ester?
Yes, KEHONG BIO provides custom synthesis services for Digitoxigenin-3-beta-N-glycylglycyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.