Triacetylgitoxin
TL;DR: Triacetylgitoxin (CAS 23248-45-5) 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,6S)-3-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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]-2-methyloxan-4-yl] acetate
Also Known As: Triacetylgitoxin, Gitoxin, 3',3'',16-triacetate, KST-1A2931, (3, A,5
| Molecular Formula | C47H70O17 |
|---|---|
| Molecular Weight | 906.46 g/mol |
| LogP | 3.3 |
| 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 | 23248-45-5 |
|---|---|
| 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]2OC(=O)C)O[C@@H]3[C@H](O[C@@H](C[C@@H]3OC(=O)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)C)C)O)O |
| InChIKey | PCQDMIPSRSEJBQ-FAIGCKMNSA-N |
Product Overview
Triacetylgitoxin (CAS 23248-45-5), with molecular formula C47H70O17 and molecular weight 906.46 g/mol. IUPAC: [(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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]-2-methyloxan-4-yl] acetate.
Chemical Property Profile of Triacetylgitoxin
Property Insights of Triacetylgitoxin
The XLogP value of 3.3 indicates that Triacetylgitoxin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 221.0 Ų indicates high polarity, suggesting Triacetylgitoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Triacetylgitoxin 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 Triacetylgitoxin?
The CAS number of Triacetylgitoxin is 23248-45-5.
What is the molecular formula of Triacetylgitoxin?
The molecular formula of Triacetylgitoxin is C47H70O17.
What is the molecular weight of Triacetylgitoxin?
The molecular weight of Triacetylgitoxin is 906.46 g/mol.
Where can I buy Triacetylgitoxin?
You can request a quote for Triacetylgitoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Triacetylgitoxin?
Yes, KEHONG BIO provides custom synthesis services for Triacetylgitoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.