digitoxin
TL;DR: digitoxin (CAS 87112-48-9) is a chemical compound with molecular formula C41H64O13 and molecular weight 764.43 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Also Known As: digitoxin, Digitophyllin, Digitoxosidum, Asthenthilo, Cardidigin
| Molecular Formula | C41H64O13 |
|---|---|
| Molecular Weight | 764.43 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 183.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Exact Mass | 764.4347 |
| Heavy Atoms | 54 |
| Complexity | 1410.0 |
Chemical Identifiers
| CAS Number | 87112-48-9 |
|---|---|
| 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)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O |
| InChIKey | WDJUZGPOPHTGOT-ADSZZZNASA-N |
Product Overview
digitoxin (CAS 87112-48-9), with molecular formula C41H64O13 and molecular weight 764.43 g/mol. IUPAC: 3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
Chemical Property Profile of digitoxin
Property Insights of digitoxin
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for digitoxin. The TPSA of 183.0 Ų indicates high polarity, suggesting digitoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, digitoxin has 5 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of digitoxin?
The CAS number of digitoxin is 87112-48-9.
What is the molecular formula of digitoxin?
The molecular formula of digitoxin is C41H64O13.
What is the molecular weight of digitoxin?
The molecular weight of digitoxin is 764.43 g/mol.
Where can I buy digitoxin?
You can request a quote for digitoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for digitoxin?
Yes, KEHONG BIO provides custom synthesis services for digitoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.