Gitoxin
TL;DR: Gitoxin (CAS 4562-36-1) is a chemical compound with molecular formula C41H64O14 and molecular weight 780.43 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,16S,17R)-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-14,16-dihydroxy-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: Gitoxin, Anhydrogitalin, Pseudodigitoxin, Bigitalin, Gitoxoside
| Molecular Formula | C41H64O14 |
|---|---|
| Molecular Weight | 780.43 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 203.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Exact Mass | 780.4296 |
| Heavy Atoms | 55 |
| Complexity | 1450.0 |
Chemical Identifiers
| CAS Number | 4562-36-1 |
|---|---|
| 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(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O |
| InChIKey | LKRDZKPBAOKJBT-CNPIRKNPSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Gitoxin (CAS 4562-36-1), with molecular formula C41H64O14 and molecular weight 780.43 g/mol. IUPAC: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-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-14,16-dihydroxy-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 Gitoxin
Property Insights of Gitoxin
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Gitoxin. The TPSA of 203.0 Ų indicates high polarity, suggesting Gitoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gitoxin has 6 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Gitoxin?
The CAS number of Gitoxin is 4562-36-1.
What is the molecular formula of Gitoxin?
The molecular formula of Gitoxin is C41H64O14.
What is the molecular weight of Gitoxin?
The molecular weight of Gitoxin is 780.43 g/mol.
Where can I buy Gitoxin?
You can request a quote for Gitoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gitoxin?
Yes, KEHONG BIO provides custom synthesis services for Gitoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.