Digoxin, tricetate
TL;DR: Digoxin, tricetate (CAS 29382-73-8) is a chemical compound with molecular formula C47H70O17 and molecular weight 906.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4S,6R)-3-acetyloxy-6-[(2R,3R,4S,6S)-3-[(2R,4S,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-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]oxy]-2-methyloxan-4-yl]oxy-2-methyloxan-4-yl] acetate
Also Known As: Triacetyldigoxin, Digoxin, tricetate, [(2R,3R,4S,6R)-3-acetyloxy-6-[(2R,3R,4S,6S)-3-[(2R,4S,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-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]oxy]-2-methyloxan-4-yl]oxy-2-methyloxan-4-yl] acetate
| Molecular Formula | C47H70O17 |
|---|---|
| Molecular Weight | 906.46 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 221.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 13 |
| Exact Mass | 906.4613 |
| Heavy Atoms | 64 |
| Complexity | 1790.0 |
Chemical Identifiers
| CAS Number | 29382-73-8 |
|---|---|
| SMILES | C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)OC(=O)C)OC(=O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7(C6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)O)OC(=O)C |
| InChIKey | QUCUYPPSYQTIMD-NRWGWERTSA-N |
Product Overview
Digoxin, tricetate (CAS 29382-73-8), with molecular formula C47H70O17 and molecular weight 906.46 g/mol. IUPAC: [(2R,3R,4S,6R)-3-acetyloxy-6-[(2R,3R,4S,6S)-3-[(2R,4S,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-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]oxy]-2-methyloxan-4-yl]oxy-2-methyloxan-4-yl] acetate.
Chemical Property Profile of Digoxin, tricetate
Property Insights of Digoxin, tricetate
The XLogP value of 3.0 indicates that Digoxin, tricetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 221.0 Ų indicates high polarity, suggesting Digoxin, tricetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digoxin, tricetate has 3 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Digoxin, tricetate?
The CAS number of Digoxin, tricetate is 29382-73-8.
What is the molecular formula of Digoxin, tricetate?
The molecular formula of Digoxin, tricetate is C47H70O17.
What is the molecular weight of Digoxin, tricetate?
The molecular weight of Digoxin, tricetate is 906.46 g/mol.
Where can I buy Digoxin, tricetate?
You can request a quote for Digoxin, tricetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digoxin, tricetate?
Yes, KEHONG BIO provides custom synthesis services for Digoxin, tricetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.