Gitoxin, 3''-acetate
TL;DR: Gitoxin, 3''-acetate (CAS 23248-44-4) is a chemical compound with molecular formula C43H66O15 and molecular weight 822.44 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4S,6R)-6-[(2R,3R,4S,6S)-6-[[(3S,5R,8R,9S,10S,13R,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]-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
Also Known As: Acetylgitoxin-beta, Gitoxin, 3''-acetate, KST-1A2930, 2,2-Dichlorovinyl methyl nonyl phosphate, Phosphoric acid, 2,2-dichloroethenyl methyl nonyl ester
| Molecular Formula | C43H66O15 |
|---|---|
| Molecular Weight | 822.44 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 209.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 9 |
| Exact Mass | 822.4402 |
| Heavy Atoms | 58 |
| Complexity | 1560.0 |
Chemical Identifiers
| CAS Number | 23248-44-4 |
|---|---|
| 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[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)OC(=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)O)O)C)C)C)O)O |
| InChIKey | JFJBXUKRGBWKFR-LBACTLGPSA-N |
Product Overview
Gitoxin, 3''-acetate (CAS 23248-44-4), with molecular formula C43H66O15 and molecular weight 822.44 g/mol. IUPAC: [(2R,3R,4S,6R)-6-[(2R,3R,4S,6S)-6-[[(3S,5R,8R,9S,10S,13R,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]-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate.
Chemical Property Profile of Gitoxin, 3''-acetate
Property Insights of Gitoxin, 3''-acetate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Gitoxin, 3''-acetate. The TPSA of 209.0 Ų indicates high polarity, suggesting Gitoxin, 3''-acetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gitoxin, 3''-acetate has 5 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Gitoxin, 3''-acetate?
The CAS number of Gitoxin, 3''-acetate is 23248-44-4.
What is the molecular formula of Gitoxin, 3''-acetate?
The molecular formula of Gitoxin, 3''-acetate is C43H66O15.
What is the molecular weight of Gitoxin, 3''-acetate?
The molecular weight of Gitoxin, 3''-acetate is 822.44 g/mol.
Where can I buy Gitoxin, 3''-acetate?
You can request a quote for Gitoxin, 3''-acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gitoxin, 3''-acetate?
Yes, KEHONG BIO provides custom synthesis services for Gitoxin, 3''-acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.