Digitoxin, tetraacetate
TL;DR: Digitoxin, tetraacetate (CAS 13238-31-8) is a chemical compound with molecular formula C49H72O17 and molecular weight 932.48 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,13R,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]oxy]-2-methyloxan-4-yl] acetate
Also Known As: Tetraacetyldigitoxin, Digitoxin, tetraacetate, Digitoxin,tetraacetate, 4-18-00-01480 (Beilstein Handbook Reference), Digitoxin, 3',3'',3''',4'''-tetraacetate
| Molecular Formula | C49H72O17 |
|---|---|
| Molecular Weight | 932.48 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 207.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 15 |
| Exact Mass | 932.4769 |
| Heavy Atoms | 66 |
| Complexity | 1870.0 |
Chemical Identifiers
| CAS Number | 13238-31-8 |
|---|---|
| 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]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)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 | XUTZHKBFRMSIQE-REFIZGJZSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Digitoxin, tetraacetate (CAS 13238-31-8), with molecular formula C49H72O17 and molecular weight 932.48 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,13R,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]oxy]-2-methyloxan-4-yl] acetate.
Chemical Property Profile of Digitoxin, tetraacetate
Property Insights of Digitoxin, tetraacetate
The XLogP value of 4.6 indicates that Digitoxin, tetraacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 207.0 Ų indicates high polarity, suggesting Digitoxin, tetraacetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digitoxin, tetraacetate has 1 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 Digitoxin, tetraacetate?
The CAS number of Digitoxin, tetraacetate is 13238-31-8.
What is the molecular formula of Digitoxin, tetraacetate?
The molecular formula of Digitoxin, tetraacetate is C49H72O17.
What is the molecular weight of Digitoxin, tetraacetate?
The molecular weight of Digitoxin, tetraacetate is 932.48 g/mol.
Where can I buy Digitoxin, tetraacetate?
You can request a quote for Digitoxin, tetraacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digitoxin, tetraacetate?
Yes, KEHONG BIO provides custom synthesis services for Digitoxin, tetraacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.