Ajugamarin F 1
TL;DR: Ajugamarin F 1 (CAS 122587-85-3) is a chemical compound with molecular formula C25H38O7 and molecular weight 450.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S)-2-[(1S,2R,4S,4aR,8aR)-4-hydroxy-4a-(hydroxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate
Also Known As: Ajugamarin F 1, (1S)-2-[(4aR,5S,6R,8S,8aR)-8-Hydroxy-8a-(hydroxymethyl)-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate, [(1S)-2-[(1S,2R,4S,4aR,8aR)-4-hydroxy-4a-(hydroxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate, 2-[8-Hydroxy-8a-(hydroxymethyl)-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylbutanoate, Butanoic acid, 2-methyl-, 1-(2,5-dihydro-5-oxo-3-furanyl)-2-(octahydro-8-hydroxy-8a-(hydroxymethyl)-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)ethyl ester, (1R-(1alpha,4abeta,5beta(S*(S*)),6alpha,8alpha,8aalpha))-
| Molecular Formula | C25H38O7 |
|---|---|
| Molecular Weight | 450.26 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 106.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 450.26175 |
| Heavy Atoms | 32 |
| Complexity | 793.0 |
Chemical Identifiers
| CAS Number | 122587-85-3 |
|---|---|
| SMILES | CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCCC23CO3)CO)O)C)C)C4=CC(=O)OC4 |
| InChIKey | NTIOVLZNHFUWFE-MGWQJCOISA-N |
Product Overview
Ajugamarin F 1 (CAS 122587-85-3), with molecular formula C25H38O7 and molecular weight 450.26 g/mol. IUPAC: [(1S)-2-[(1S,2R,4S,4aR,8aR)-4-hydroxy-4a-(hydroxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate.
Chemical Property Profile of Ajugamarin F 1
Property Insights of Ajugamarin F 1
The XLogP value of 3.0 indicates that Ajugamarin F 1 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajugamarin F 1. Following Lipinski's Rule of Five, Ajugamarin F 1 has 2 hydrogen bond donor(s) and 7 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 Ajugamarin F 1?
The CAS number of Ajugamarin F 1 is 122587-85-3.
What is the molecular formula of Ajugamarin F 1?
The molecular formula of Ajugamarin F 1 is C25H38O7.
What is the molecular weight of Ajugamarin F 1?
The molecular weight of Ajugamarin F 1 is 450.26 g/mol.
Where can I buy Ajugamarin F 1?
You can request a quote for Ajugamarin F 1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugamarin F 1?
Yes, KEHONG BIO provides custom synthesis services for Ajugamarin F 1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.