Digoxin-16'-glucuronide
TL;DR: Digoxin-16'-glucuronide (CAS 68325-31-5) is a chemical compound with molecular formula C47H72O20 and molecular weight 956.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[6-[6-[6-[[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-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: DG-Gluc, Digoxin-16'-glucuronide, 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)-12,14-dihydroxy-, (3beta,5beta,12beta)-, 3-{[Hexopyranuronosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide, 6-[6-[6-[6-[[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-methyl-oxan-3-yl]oxy-4-hydroxy-2-methyl-oxan-3-yl]oxy-4-hydroxy-2-methyl-oxan-3-yl]oxy-3,4,5
| Molecular Formula | C47H72O20 |
|---|---|
| Molecular Weight | 956.46 g/mol |
| LogP | 0.1346 |
| Topological Polar Surface Area | 299.28 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 10 |
| Exact Mass | 956.4617 |
| Heavy Atoms | 67 |
| Complexity | 1800.9237 |
Chemical Identifiers
| CAS Number | 68325-31-5 |
|---|---|
| SMILES | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C(=O)O)O)O)O)O)O |
Product Overview
Digoxin-16'-glucuronide (CAS 68325-31-5), with molecular formula C47H72O20 and molecular weight 956.46 g/mol. IUPAC: 6-[6-[6-[6-[[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-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of Digoxin-16'-glucuronide
Property Insights of Digoxin-16'-glucuronide
The XLogP value of 0.1346 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Digoxin-16'-glucuronide. The TPSA of 299.28 Ų indicates high polarity, suggesting Digoxin-16'-glucuronide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digoxin-16'-glucuronide has 9 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Digoxin-16'-glucuronide?
The CAS number of Digoxin-16'-glucuronide is 68325-31-5.
What is the molecular formula of Digoxin-16'-glucuronide?
The molecular formula of Digoxin-16'-glucuronide is C47H72O20.
What is the molecular weight of Digoxin-16'-glucuronide?
The molecular weight of Digoxin-16'-glucuronide is 956.46 g/mol.
Where can I buy Digoxin-16'-glucuronide?
You can request a quote for Digoxin-16'-glucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digoxin-16'-glucuronide?
Yes, KEHONG BIO provides custom synthesis services for Digoxin-16'-glucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.