Digoxin, diacetate
TL;DR: Digoxin, diacetate (CAS 36616-60-1) is a chemical compound with molecular formula C45H68O16 and molecular weight 864.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-4-acetyloxy-6-[(2R,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,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]-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
Also Known As: Digoxin, diacetate, Diacetyldigoxin, Diacetyldigoxin [German], KST-1A4269, (3
| Molecular Formula | C45H68O16 |
|---|---|
| Molecular Weight | 864.45 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 215.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 11 |
| Exact Mass | 864.45074 |
| Heavy Atoms | 61 |
| Complexity | 1670.0 |
Chemical Identifiers
| CAS Number | 36616-60-1 |
|---|---|
| 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]2OC(=O)C)OC3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)OC(=O)C)O |
| InChIKey | MGZLUNICOCHCEI-MLKQVVFXSA-N |
Product Overview
Digoxin, diacetate (CAS 36616-60-1), with molecular formula C45H68O16 and molecular weight 864.45 g/mol. IUPAC: [(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-4-acetyloxy-6-[(2R,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,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]-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate.
Chemical Property Profile of Digoxin, diacetate
Property Insights of Digoxin, diacetate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Digoxin, diacetate. The TPSA of 215.0 Ų indicates high polarity, suggesting Digoxin, diacetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digoxin, diacetate has 4 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Digoxin, diacetate?
The CAS number of Digoxin, diacetate is 36616-60-1.
What is the molecular formula of Digoxin, diacetate?
The molecular formula of Digoxin, diacetate is C45H68O16.
What is the molecular weight of Digoxin, diacetate?
The molecular weight of Digoxin, diacetate is 864.45 g/mol.
Where can I buy Digoxin, diacetate?
You can request a quote for Digoxin, diacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digoxin, diacetate?
Yes, KEHONG BIO provides custom synthesis services for Digoxin, diacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.