Barbatoside
TL;DR: Barbatoside (CAS 83348-25-8) is a chemical compound with molecular formula C21H30O13 and molecular weight 490.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Also Known As: Barbatoside, Cinchonan-6',9-diol, 6'-(3-methylbutanoate), (9S)- (9CI), Cyclopenta(c)pyran-4-carboxylic acid, 5,6-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,5S,6R,7S,7aR)-, methyl (1S,4aS,5S,6R,7S,7aR)-5,6-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
| Molecular Formula | C21H30O13 |
|---|---|
| Molecular Weight | 490.17 g/mol |
| LogP | -1.2 |
| Topological Polar Surface Area | 188.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 9 |
| Exact Mass | 490.16864 |
| Heavy Atoms | 34 |
| Complexity | 812.0 |
Chemical Identifiers
| CAS Number | 83348-25-8 |
|---|---|
| SMILES | C[C@H]1[C@@H]2[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC |
| InChIKey | LBSSFVCNVYMGJT-BRQHWSDLSA-N |
Product Overview
Barbatoside (CAS 83348-25-8), with molecular formula C21H30O13 and molecular weight 490.17 g/mol. IUPAC: methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
Chemical Property Profile of Barbatoside
Property Insights of Barbatoside
The XLogP value of -1.2 indicates that Barbatoside is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 188.0 Ų indicates high polarity, suggesting Barbatoside may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Barbatoside has 4 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Barbatoside?
The CAS number of Barbatoside is 83348-25-8.
What is the molecular formula of Barbatoside?
The molecular formula of Barbatoside is C21H30O13.
What is the molecular weight of Barbatoside?
The molecular weight of Barbatoside is 490.17 g/mol.
Where can I buy Barbatoside?
You can request a quote for Barbatoside directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Barbatoside?
Yes, KEHONG BIO provides custom synthesis services for Barbatoside and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.