Ajugamarin E 1
TL;DR: Ajugamarin E 1 (CAS 123297-94-9) is a chemical compound with molecular formula C27H40O9 and molecular weight 508.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-[(1S,2R,4S,4aR,8R,8aR)-4-acetyloxy-8-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] 2-methylbutanoate
Also Known As: Ajugamarin E 1, Butanoic acid, 2-methyl-, (1S)-2-((1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)octahydro-4-hydroxy-8a-(hydroxymethyl)-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (2S)-, Butanoic acid, 2-methyl-, 2-(8-(acetyloxy)octahydro-4-hydroxy-8a-(hydroxymethyl)-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-(2,5-dihydro-5-oxo-3-furanyl)ethyl ester, (1R-(1alpha,4beta,4abeta,5beta(S*(S*)),6alpha,8alpha,8aalpha))-, [2-[(1S,2R,4S,4aR,8R,8aR)-4-acetyloxy-8-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] 2-methylbutanoate, 2-[(4R,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-4-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
| Molecular Formula | C27H40O9 |
|---|---|
| Molecular Weight | 508.27 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 132.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Exact Mass | 508.26724 |
| Heavy Atoms | 36 |
| Complexity | 930.0 |
Chemical Identifiers
| CAS Number | 123297-94-9 |
|---|---|
| SMILES | CCC(C)C(=O)OC(C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CCC23CO3)O)CO)OC(=O)C)C)C)C4=CC(=O)OC4 |
| InChIKey | RNYBHVLREIXMCA-YTEGUBOOSA-N |
Product Overview
Ajugamarin E 1 (CAS 123297-94-9), with molecular formula C27H40O9 and molecular weight 508.27 g/mol. IUPAC: [2-[(1S,2R,4S,4aR,8R,8aR)-4-acetyloxy-8-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] 2-methylbutanoate.
Chemical Property Profile of Ajugamarin E 1
Property Insights of Ajugamarin E 1
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugamarin E 1. The TPSA of 132.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajugamarin E 1. Following Lipinski's Rule of Five, Ajugamarin E 1 has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ajugamarin E 1?
The CAS number of Ajugamarin E 1 is 123297-94-9.
What is the molecular formula of Ajugamarin E 1?
The molecular formula of Ajugamarin E 1 is C27H40O9.
What is the molecular weight of Ajugamarin E 1?
The molecular weight of Ajugamarin E 1 is 508.27 g/mol.
Where can I buy Ajugamarin E 1?
You can request a quote for Ajugamarin E 1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugamarin E 1?
Yes, KEHONG BIO provides custom synthesis services for Ajugamarin E 1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.