Gitoxin, diacetate
TL;DR: Gitoxin, diacetate (CAS 52182-02-2) is a chemical compound with molecular formula C45H68O16 and molecular weight 864.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5R,8R,9S,10S,13R,16S,17R)-3-[(2S,4S,5R,6R)-5-[(2R,4S,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate
Also Known As: Diacetylgitoxin, Gitoxin, diacetate, Card-20(22)-enolide, 16-(acetyloxy)-3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, monoacetate, (3beta,5beta,16beta)-, [(3S,5R,8R,9S,10S,13R,16S,17R)-3-[(2S,4S,5R,6R)-5-[(2R,4S,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate, Card-20(22)-enolide, 16-(acetyloxy)-3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, monoacetate, (3.beta.,5.beta.,16.beta.)-
| Molecular Formula | C45H68O16 |
|---|---|
| Molecular Weight | 864.45 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 215.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 11 |
| Exact Mass | 864.45074 |
| Heavy Atoms | 61 |
| Complexity | 1670.0 |
Chemical Identifiers
| CAS Number | 52182-02-2 |
|---|---|
| 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)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)O)O |
| InChIKey | URYSTPLWHOXHPZ-HSFSOFARSA-N |
Product Overview
Gitoxin, diacetate (CAS 52182-02-2), with molecular formula C45H68O16 and molecular weight 864.45 g/mol. IUPAC: [(3S,5R,8R,9S,10S,13R,16S,17R)-3-[(2S,4S,5R,6R)-5-[(2R,4S,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate.
Chemical Property Profile of Gitoxin, diacetate
Property Insights of Gitoxin, diacetate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Gitoxin, diacetate. The TPSA of 215.0 Ų indicates high polarity, suggesting Gitoxin, diacetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gitoxin, diacetate has 4 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Gitoxin, diacetate?
The CAS number of Gitoxin, diacetate is 52182-02-2.
What is the molecular formula of Gitoxin, diacetate?
The molecular formula of Gitoxin, diacetate is C45H68O16.
What is the molecular weight of Gitoxin, diacetate?
The molecular weight of Gitoxin, diacetate is 864.45 g/mol.
Where can I buy Gitoxin, diacetate?
You can request a quote for Gitoxin, diacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gitoxin, diacetate?
Yes, KEHONG BIO provides custom synthesis services for Gitoxin, diacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.