Gitoxin, tetraacetate
TL;DR: Gitoxin, tetraacetate (CAS 29253-86-9) is a chemical compound with molecular formula C49H72O18 and molecular weight 948.47 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,4S,6R)-3-[(2S,4S,5R,6R)-4-acetyloxy-5-[(2S,4S,5R,6R)-4,5-diacetyloxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-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: Tetraacetylgitoxin, Gitoxin, tetraacetate, [(2R,4S,6R)-3-[(2S,4S,5R,6R)-4-acetyloxy-5-[(2S,4S,5R,6R)-4,5-diacetyloxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-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
| Molecular Formula | C49H72O18 |
|---|---|
| Molecular Weight | 948.47 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 227.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 15 |
| Exact Mass | 948.47186 |
| Heavy Atoms | 67 |
| Complexity | 1910.0 |
Chemical Identifiers
| CAS Number | 29253-86-9 |
|---|---|
| SMILES | C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@H](O[C@H](C[C@@H]2OC(=O)C)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@@]5(C[C@@H]([C@@H]6C7=CC(=O)OC7)O)O)C)C)C)OC(=O)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)OC(=O)C)OC(=O)C |
| InChIKey | PUCLYQTTYFLJOQ-QWAIYLRASA-N |
Product Overview
Gitoxin, tetraacetate (CAS 29253-86-9), with molecular formula C49H72O18 and molecular weight 948.47 g/mol. IUPAC: [(2R,4S,6R)-3-[(2S,4S,5R,6R)-4-acetyloxy-5-[(2S,4S,5R,6R)-4,5-diacetyloxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-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 Gitoxin, tetraacetate
Property Insights of Gitoxin, tetraacetate
The XLogP value of 3.3 indicates that Gitoxin, tetraacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 227.0 Ų indicates high polarity, suggesting Gitoxin, tetraacetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gitoxin, tetraacetate has 2 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Gitoxin, tetraacetate?
The CAS number of Gitoxin, tetraacetate is 29253-86-9.
What is the molecular formula of Gitoxin, tetraacetate?
The molecular formula of Gitoxin, tetraacetate is C49H72O18.
What is the molecular weight of Gitoxin, tetraacetate?
The molecular weight of Gitoxin, tetraacetate is 948.47 g/mol.
Where can I buy Gitoxin, tetraacetate?
You can request a quote for Gitoxin, tetraacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gitoxin, tetraacetate?
Yes, KEHONG BIO provides custom synthesis services for Gitoxin, tetraacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.