Ajugoside
TL;DR: Ajugoside (CAS 52916-96-8) is a chemical compound with molecular formula C17H26O10 and molecular weight 390.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4aR)-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
Also Known As: Ajugoside, KETONE, 3-BROMO-1-ADAMANTYL DIAZOMETHYL, [(4aR)-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate, [(1S,4Ar,5R,7S,7aS)-5-hydroxy-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-7-yl] acetate, beta-D-Glucopyranoside, (1S,4aR,5R,7S,7aS)-7-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methylcyclopenta(c)pyran-1-yl
| Molecular Formula | C17H26O10 |
|---|---|
| Molecular Weight | 390.15 g/mol |
| LogP | -1.4 |
| Topological Polar Surface Area | 155.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 390.1526 |
| Heavy Atoms | 27 |
| Complexity | 596.0 |
Chemical Identifiers
| CAS Number | 52916-96-8 |
|---|---|
| SMILES | CC(=O)OC1(CC[C@H]2C1C(OC=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@](O3)(CO)O)O)O)O)C |
| InChIKey | GXCOLULDKUAXJY-BVZVNTKGSA-N |
Product Overview
Ajugoside (CAS 52916-96-8), with molecular formula C17H26O10 and molecular weight 390.15 g/mol. IUPAC: [(4aR)-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate.
Chemical Property Profile of Ajugoside
Property Insights of Ajugoside
The XLogP value of -1.4 indicates that Ajugoside is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 155.0 Ų indicates high polarity, suggesting Ajugoside may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ajugoside has 5 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ajugoside?
The CAS number of Ajugoside is 52916-96-8.
What is the molecular formula of Ajugoside?
The molecular formula of Ajugoside is C17H26O10.
What is the molecular weight of Ajugoside?
The molecular weight of Ajugoside is 390.15 g/mol.
Where can I buy Ajugoside?
You can request a quote for Ajugoside directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugoside?
Yes, KEHONG BIO provides custom synthesis services for Ajugoside and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.