Digoxin, teraacetate
TL;DR: Digoxin, teraacetate (CAS 29701-13-1) is a chemical compound with molecular formula C49H72O18 and molecular weight 948.47 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-methyloxan-2-yl]oxy-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] acetate
Also Known As: Tetraacetyldigoxin, Digoxin, teraacetate, [(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-methyloxan-2-yl]oxy-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] acetate
| Molecular Formula | C49H72O18 |
|---|---|
| Molecular Weight | 948.47 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 227.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 15 |
| Exact Mass | 948.47186 |
| Heavy Atoms | 67 |
| Complexity | 1910.0 |
Chemical Identifiers
| CAS Number | 29701-13-1 |
|---|---|
| SMILES | C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC(=O)C)O[C@@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@@H]8C[C@@H]([C@@H]([C@H](O8)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChIKey | RASGVLIRXOAHJT-KXDZLFOKSA-N |
Product Overview
Digoxin, teraacetate (CAS 29701-13-1), with molecular formula C49H72O18 and molecular weight 948.47 g/mol. IUPAC: [(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-methyloxan-2-yl]oxy-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] acetate.
Chemical Property Profile of Digoxin, teraacetate
Property Insights of Digoxin, teraacetate
The XLogP value of 3.6 indicates that Digoxin, teraacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 227.0 Ų indicates high polarity, suggesting Digoxin, teraacetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digoxin, teraacetate has 2 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Digoxin, teraacetate?
The CAS number of Digoxin, teraacetate is 29701-13-1.
What is the molecular formula of Digoxin, teraacetate?
The molecular formula of Digoxin, teraacetate is C49H72O18.
What is the molecular weight of Digoxin, teraacetate?
The molecular weight of Digoxin, teraacetate is 948.47 g/mol.
Where can I buy Digoxin, teraacetate?
You can request a quote for Digoxin, teraacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digoxin, teraacetate?
Yes, KEHONG BIO provides custom synthesis services for Digoxin, teraacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.