Gitoxin, triacetate
TL;DR: Gitoxin, triacetate (CAS 7242-09-3) is a chemical compound with molecular formula C47H70O17 and molecular weight 906.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4S,6R)-3-acetyloxy-6-[(2R,3R,4S,6S)-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-16-acetyloxy-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]-4-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
Also Known As: Gitoxin, triacetate, Triacetylgitoxin, Gitoxin, 3''',4''',16-triacetate, [(2R,3R,4S,6R)-3-acetyloxy-6-[(2R,3R,4S,6S)-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-16-acetyloxy-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]-4-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
| Molecular Formula | C47H70O17 |
|---|---|
| Molecular Weight | 906.46 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 221.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 13 |
| Exact Mass | 906.4613 |
| Heavy Atoms | 64 |
| Complexity | 1790.0 |
Chemical Identifiers
| CAS Number | 7242-09-3 |
|---|---|
| SMILES | C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@H](O[C@@H]([C@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)OC(=O)C)OC(=O)C)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC(=O)C)O)C)C)O)O |
| InChIKey | DYTSMUOKGTYNPB-FAIGCKMNSA-N |
Product Overview
Gitoxin, triacetate (CAS 7242-09-3), with molecular formula C47H70O17 and molecular weight 906.46 g/mol. IUPAC: [(2R,3R,4S,6R)-3-acetyloxy-6-[(2R,3R,4S,6S)-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-16-acetyloxy-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]-4-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate.
Chemical Property Profile of Gitoxin, triacetate
Property Insights of Gitoxin, triacetate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Gitoxin, triacetate. The TPSA of 221.0 Ų indicates high polarity, suggesting Gitoxin, triacetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gitoxin, triacetate has 3 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Gitoxin, triacetate?
The CAS number of Gitoxin, triacetate is 7242-09-3.
What is the molecular formula of Gitoxin, triacetate?
The molecular formula of Gitoxin, triacetate is C47H70O17.
What is the molecular weight of Gitoxin, triacetate?
The molecular weight of Gitoxin, triacetate is 906.46 g/mol.
Where can I buy Gitoxin, triacetate?
You can request a quote for Gitoxin, triacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gitoxin, triacetate?
Yes, KEHONG BIO provides custom synthesis services for Gitoxin, triacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.