Aguerin B
TL;DR: Aguerin B (CAS 68370-45-6) is a chemical compound with molecular formula C19H22O5 and molecular weight 330.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
Also Known As: Aguerin B, Arguerin B, 4'-Deoxycynaropicrin, Ici 3188, [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
| Molecular Formula | C19H22O5 |
|---|---|
| Molecular Weight | 330.15 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 330.14673 |
| Heavy Atoms | 24 |
| Complexity | 673.0 |
Chemical Identifiers
| CAS Number | 68370-45-6 |
|---|---|
| SMILES | CC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O |
| InChIKey | ZGDWDAMVZDRRQA-NQLMQOPMSA-N |
Product Overview
Aguerin B (CAS 68370-45-6), with molecular formula C19H22O5 and molecular weight 330.15 g/mol. IUPAC: [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate.
Chemical Property Profile of Aguerin B
Property Insights of Aguerin B
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Aguerin B. The TPSA of 72.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Aguerin B. Following Lipinski's Rule of Five, Aguerin B has 1 hydrogen bond donor(s) and 5 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 Aguerin B?
The CAS number of Aguerin B is 68370-45-6.
What is the molecular formula of Aguerin B?
The molecular formula of Aguerin B is C19H22O5.
What is the molecular weight of Aguerin B?
The molecular weight of Aguerin B is 330.15 g/mol.
Where can I buy Aguerin B?
You can request a quote for Aguerin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aguerin B?
Yes, KEHONG BIO provides custom synthesis services for Aguerin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.