Ajugamarin A 1
TL;DR: Ajugamarin A 1 (CAS 78798-40-0) is a chemical compound with molecular formula C29H40O10 and molecular weight 548.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[5-acetyloxy-4a-(acetyloxymethyl)-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbut-2-enoate
Also Known As: Ajugamarin A 1, (4R,5alpha,8alpha,9S,10beta,12S)-6alpha,18-Diacetoxy-4,19-epoxy-12,16-dihydroxy-1beta-(tigloyloxy)cleroda-13-ene-15-oic acid 15,16-lactone, [5-acetyloxy-4a-(acetyloxymethyl)-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbut-2-enoate
| Molecular Formula | C29H40O10 |
|---|---|
| Molecular Weight | 548.26 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 138.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Exact Mass | 548.26215 |
| Heavy Atoms | 39 |
| Complexity | 1090.0 |
Chemical Identifiers
| CAS Number | 78798-40-0 |
|---|---|
| SMILES | CC=C(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)O)COC(=O)C |
| InChIKey | HZPBAEMQRBYDPW-UHFFFAOYSA-N |
Product Overview
Ajugamarin A 1 (CAS 78798-40-0), with molecular formula C29H40O10 and molecular weight 548.26 g/mol. IUPAC: [5-acetyloxy-4a-(acetyloxymethyl)-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbut-2-enoate.
Chemical Property Profile of Ajugamarin A 1
Property Insights of Ajugamarin A 1
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugamarin A 1. The TPSA of 138.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajugamarin A 1. Following Lipinski's Rule of Five, Ajugamarin A 1 has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ajugamarin A 1?
The CAS number of Ajugamarin A 1 is 78798-40-0.
What is the molecular formula of Ajugamarin A 1?
The molecular formula of Ajugamarin A 1 is C29H40O10.
What is the molecular weight of Ajugamarin A 1?
The molecular weight of Ajugamarin A 1 is 548.26 g/mol.
Where can I buy Ajugamarin A 1?
You can request a quote for Ajugamarin A 1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugamarin A 1?
Yes, KEHONG BIO provides custom synthesis services for Ajugamarin A 1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.