Ajugalactone
TL;DR: Ajugalactone (CAS 42975-12-2) is a chemical compound with molecular formula C29H40O8 and molecular weight 516.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione
Also Known As: Ajugalactone, (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione, (22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione, Stigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, delta-lactone, (2beta,3beta,5beta,22R)-, 2,3,14,20-Tetrahydroxy-22,26-epoxystigmasta-7,24-diene-6,12,26-trione
| Molecular Formula | C29H40O8 |
|---|---|
| Molecular Weight | 516.27 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 516.27234 |
| Heavy Atoms | 37 |
| Complexity | 1120.0 |
Chemical Identifiers
| CAS Number | 42975-12-2 |
|---|---|
| SMILES | CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C |
| InChIKey | LLPOMLNTBDOEOC-LYUHEGIFSA-N |
Product Overview
Ajugalactone (CAS 42975-12-2), with molecular formula C29H40O8 and molecular weight 516.27 g/mol. IUPAC: (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione.
Chemical Property Profile of Ajugalactone
Property Insights of Ajugalactone
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugalactone. The TPSA of 141.0 Ų indicates high polarity, suggesting Ajugalactone may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ajugalactone has 4 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ajugalactone?
The CAS number of Ajugalactone is 42975-12-2.
What is the molecular formula of Ajugalactone?
The molecular formula of Ajugalactone is C29H40O8.
What is the molecular weight of Ajugalactone?
The molecular weight of Ajugalactone is 516.27 g/mol.
Where can I buy Ajugalactone?
You can request a quote for Ajugalactone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugalactone?
Yes, KEHONG BIO provides custom synthesis services for Ajugalactone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.