Digitoxin, triacetate
TL;DR: Digitoxin, triacetate (CAS 28986-03-0) is a chemical compound with molecular formula C47H70O16 and molecular weight 890.47 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,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]oxy-2-methyloxan-4-yl] acetate
Also Known As: Triacetyldigitoxin, Digitoxin, triacetate, [(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,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]oxy-2-methyloxan-4-yl] acetate, Card-20(22)-enolide, 3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, triacetate, (3.beta.,5.beta.)-
| Molecular Formula | C47H70O16 |
|---|---|
| Molecular Weight | 890.47 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 201.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 13 |
| Exact Mass | 890.4664 |
| Heavy Atoms | 63 |
| Complexity | 1750.0 |
Chemical Identifiers
| CAS Number | 28986-03-0 |
|---|---|
| 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]5CC[C@]7(C6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)O)OC(=O)C |
| InChIKey | PAJDWUGCMRSBAJ-FCHPYURESA-N |
Product Overview
Digitoxin, triacetate (CAS 28986-03-0), with molecular formula C47H70O16 and molecular weight 890.47 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,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]oxy-2-methyloxan-4-yl] acetate.
Chemical Property Profile of Digitoxin, triacetate
Property Insights of Digitoxin, triacetate
The XLogP value of 4.0 indicates that Digitoxin, triacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 201.0 Ų indicates high polarity, suggesting Digitoxin, triacetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digitoxin, triacetate has 2 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 Digitoxin, triacetate?
The CAS number of Digitoxin, triacetate is 28986-03-0.
What is the molecular formula of Digitoxin, triacetate?
The molecular formula of Digitoxin, triacetate is C47H70O16.
What is the molecular weight of Digitoxin, triacetate?
The molecular weight of Digitoxin, triacetate is 890.47 g/mol.
Where can I buy Digitoxin, triacetate?
You can request a quote for Digitoxin, triacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digitoxin, triacetate?
Yes, KEHONG BIO provides custom synthesis services for Digitoxin, triacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.