Digitonin
TL;DR: Digitonin (CAS 11024-24-1) is a chemical compound with molecular formula C56H92O29 and molecular weight 1228.57 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Also Known As: Digitonin, Digitin, Digitonine, Digitogenin, glycoside, AI3-44893
| Molecular Formula | C56H92O29 |
|---|---|
| Molecular Weight | 1228.57 g/mol |
| LogP | -3.9 |
| Topological Polar Surface Area | 455.0 Ų |
| Hydrogen Bond Donors | 17 |
| Hydrogen Bond Acceptors | 29 |
| Rotatable Bonds | 14 |
| Exact Mass | 1228.5724 |
| Heavy Atoms | 85 |
| Complexity | 2230.0 |
Chemical Identifiers
| CAS Number | 11024-24-1 |
|---|---|
| SMILES | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H](C([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 |
| InChIKey | UVYVLBIGDKGWPX-YCCXZQINSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Digitonin (CAS 11024-24-1), with molecular formula C56H92O29 and molecular weight 1228.57 g/mol. IUPAC: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
Chemical Property Profile of Digitonin
Property Insights of Digitonin
The XLogP value of -3.9 indicates that Digitonin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 455.0 Ų indicates high polarity, suggesting Digitonin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digitonin has 17 hydrogen bond donor(s) and 29 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Digitonin?
The CAS number of Digitonin is 11024-24-1.
What is the molecular formula of Digitonin?
The molecular formula of Digitonin is C56H92O29.
What is the molecular weight of Digitonin?
The molecular weight of Digitonin is 1228.57 g/mol.
Where can I buy Digitonin?
You can request a quote for Digitonin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digitonin?
Yes, KEHONG BIO provides custom synthesis services for Digitonin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.