Ajugamarin A 2
TL;DR: Ajugamarin A 2 (CAS 122587-82-0) is a chemical compound with molecular formula C31H42O11 and molecular weight 590.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-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] (E)-2-methylbut-2-enoate
Also Known As: Ajugamarin A 2, [(1R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-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] (E)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 8-(acetyloxy)-5-(2-(acetyloxy)-2-(2,5-dihydro-5-oxo-3-furanyl)ethyl)-8a-((acetyloxy)methyl)octahydro-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-4-yl ester, (1R-(1alpha,4beta(E),4abeta,5beta(S*),6alpha,8alpha,8aalpha))-
| Molecular Formula | C31H42O11 |
|---|---|
| Molecular Weight | 590.27 g/mol |
| LogP | 3.3757 |
| Topological Polar Surface Area | 144.03 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Exact Mass | 590.2727 |
| Heavy Atoms | 42 |
| Complexity | 1197.179 |
Chemical Identifiers
| CAS Number | 122587-82-0 |
|---|---|
| SMILES | C/C=C(\C)/C(=O)O[C@@H]1CCC2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C |
Product Overview
Ajugamarin A 2 (CAS 122587-82-0), with molecular formula C31H42O11 and molecular weight 590.27 g/mol. IUPAC: [(1R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-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] (E)-2-methylbut-2-enoate.
Chemical Property Profile of Ajugamarin A 2
Property Insights of Ajugamarin A 2
The XLogP value of 3.3757 indicates that Ajugamarin A 2 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 144.03 Ų indicates high polarity, suggesting Ajugamarin A 2 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ajugamarin A 2 has 0 hydrogen bond donor(s) and 11 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 2?
The CAS number of Ajugamarin A 2 is 122587-82-0.
What is the molecular formula of Ajugamarin A 2?
The molecular formula of Ajugamarin A 2 is C31H42O11.
What is the molecular weight of Ajugamarin A 2?
The molecular weight of Ajugamarin A 2 is 590.27 g/mol.
Where can I buy Ajugamarin A 2?
You can request a quote for Ajugamarin A 2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugamarin A 2?
Yes, KEHONG BIO provides custom synthesis services for Ajugamarin A 2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.