Digitoxin-16'-glucuronide
TL;DR: Digitoxin-16'-glucuronide (CAS 68325-34-8) is a chemical compound with molecular formula C47H72O19 and molecular weight 940.47 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,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-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxane-2-carboxylic acid
Also Known As: DT-Glu, Digitoxin-16'-glucuronide, (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,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-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxane-2-carboxylic acid, Card-20(22)-enolide, 3-((O-beta-D-glucopyranuronosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-
| Molecular Formula | C47H72O19 |
|---|---|
| Molecular Weight | 940.47 g/mol |
| LogP | 1.1638 |
| Topological Polar Surface Area | 279.05 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 10 |
| Exact Mass | 940.4668 |
| Heavy Atoms | 66 |
| Complexity | 1765.4282 |
Chemical Identifiers
| CAS Number | 68325-34-8 |
|---|---|
| SMILES | C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)C)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O)O)O |
Product Overview
Digitoxin-16'-glucuronide (CAS 68325-34-8), with molecular formula C47H72O19 and molecular weight 940.47 g/mol. IUPAC: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,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-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxane-2-carboxylic acid.
Chemical Property Profile of Digitoxin-16'-glucuronide
Property Insights of Digitoxin-16'-glucuronide
The XLogP value of 1.1638 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Digitoxin-16'-glucuronide. The TPSA of 279.05 Ų indicates high polarity, suggesting Digitoxin-16'-glucuronide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digitoxin-16'-glucuronide has 8 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 Digitoxin-16'-glucuronide?
The CAS number of Digitoxin-16'-glucuronide is 68325-34-8.
What is the molecular formula of Digitoxin-16'-glucuronide?
The molecular formula of Digitoxin-16'-glucuronide is C47H72O19.
What is the molecular weight of Digitoxin-16'-glucuronide?
The molecular weight of Digitoxin-16'-glucuronide is 940.47 g/mol.
Where can I buy Digitoxin-16'-glucuronide?
You can request a quote for Digitoxin-16'-glucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digitoxin-16'-glucuronide?
Yes, KEHONG BIO provides custom synthesis services for Digitoxin-16'-glucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.