Acetylbarlerin
TL;DR: Acetylbarlerin (CAS 57420-45-8) 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 (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Also Known As: Acetylbarlerin, Cyclopenta(c)pyran-4-carboxylic acid, 5,7-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-, methyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate, Methyl (1R,4aR,5S,7S,7aR)-5,7-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, methyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylate
| Molecular Formula | C21H30O13 |
|---|---|
| Molecular Weight | 490.17 g/mol |
| LogP | -1.8943 |
| Topological Polar Surface Area | 187.51 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 6 |
| Exact Mass | 490.16864 |
| Heavy Atoms | 34 |
| Complexity | 825.4853 |
Chemical Identifiers
| CAS Number | 57420-45-8 |
|---|---|
| SMILES | CC(=O)O[C@H]1C[C@]([C@H]2[C@@H]1C(=CO[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)(C)OC(=O)C |
Product Overview
Acetylbarlerin (CAS 57420-45-8), with molecular formula C21H30O13 and molecular weight 490.17 g/mol. IUPAC: methyl (1R,4aR,5S,7S,7aR)-5,7-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.
Chemical Property Profile of Acetylbarlerin
Property Insights of Acetylbarlerin
The XLogP value of -1.8943 indicates that Acetylbarlerin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 187.51 Ų indicates high polarity, suggesting Acetylbarlerin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Acetylbarlerin 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 Acetylbarlerin?
The CAS number of Acetylbarlerin is 57420-45-8.
What is the molecular formula of Acetylbarlerin?
The molecular formula of Acetylbarlerin is C21H30O13.
What is the molecular weight of Acetylbarlerin?
The molecular weight of Acetylbarlerin is 490.17 g/mol.
Where can I buy Acetylbarlerin?
You can request a quote for Acetylbarlerin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetylbarlerin?
Yes, KEHONG BIO provides custom synthesis services for Acetylbarlerin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.