Carboxyatractylate
TL;DR: Carboxyatractylate (CAS 77228-71-8) is a chemical compound with molecular formula C31H46O18S2 and molecular weight 770.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
Also Known As: Carboxyatractyloside, Carboxyatractylate, Gummiferin, Carboxyatractyloside Potassium Salt, Carboxyatractyloside tripotassium
| Molecular Formula | C31H46O18S2 |
|---|---|
| Molecular Weight | 770.21 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 304.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 13 |
| Exact Mass | 770.2126 |
| Heavy Atoms | 51 |
| Complexity | 1600.0 |
Chemical Identifiers
| CAS Number | 77228-71-8 |
|---|---|
| SMILES | CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O |
| InChIKey | AQFATIOBERWBDY-UHFFFAOYSA-N |
Product Overview
Carboxyatractylate (CAS 77228-71-8), with molecular formula C31H46O18S2 and molecular weight 770.21 g/mol. IUPAC: 15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid.
Chemical Property Profile of Carboxyatractylate
Property Insights of Carboxyatractylate
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Carboxyatractylate. The TPSA of 304.0 Ų indicates high polarity, suggesting Carboxyatractylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Carboxyatractylate has 6 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 Carboxyatractylate?
The CAS number of Carboxyatractylate is 77228-71-8.
What is the molecular formula of Carboxyatractylate?
The molecular formula of Carboxyatractylate is C31H46O18S2.
What is the molecular weight of Carboxyatractylate?
The molecular weight of Carboxyatractylate is 770.21 g/mol.
Where can I buy Carboxyatractylate?
You can request a quote for Carboxyatractylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Carboxyatractylate?
Yes, KEHONG BIO provides custom synthesis services for Carboxyatractylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.