Isofumigaclavine A
TL;DR: Isofumigaclavine A (CAS 58800-19-4) is a chemical compound with molecular formula C18H22N2O2 and molecular weight 298.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(6aR,9S,10R)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
Also Known As: Isofumigaclavine A, Roquefortine A, 9-Acetoxy-6,8-dimethylergoline, (10xi)-6,8beta-Dimethylergolin-9alpha-yl acetate, Ergolin-9-ol, 6,8-dimethyl-, acetate (ester), (8beta,9alpha)-
| Molecular Formula | C18H22N2O2 |
|---|---|
| Molecular Weight | 298.17 g/mol |
| LogP | 2.6894 |
| Topological Polar Surface Area | 45.33 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 298.16812 |
| Heavy Atoms | 22 |
| Complexity | 735.76245 |
Chemical Identifiers
| CAS Number | 58800-19-4 |
|---|---|
| SMILES | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2[C@@H]1OC(=O)C)C |
Product Overview
Isofumigaclavine A (CAS 58800-19-4), with molecular formula C18H22N2O2 and molecular weight 298.17 g/mol. IUPAC: [(6aR,9S,10R)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate.
Chemical Property Profile of Isofumigaclavine A
Property Insights of Isofumigaclavine A
The XLogP value of 2.6894 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isofumigaclavine A. With a topological polar surface area (TPSA) of 45.33 Ų, Isofumigaclavine A exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isofumigaclavine A has 1 hydrogen bond donor(s) and 3 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 Isofumigaclavine A?
The CAS number of Isofumigaclavine A is 58800-19-4.
What is the molecular formula of Isofumigaclavine A?
The molecular formula of Isofumigaclavine A is C18H22N2O2.
What is the molecular weight of Isofumigaclavine A?
The molecular weight of Isofumigaclavine A is 298.17 g/mol.
Where can I buy Isofumigaclavine A?
You can request a quote for Isofumigaclavine A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isofumigaclavine A?
Yes, KEHONG BIO provides custom synthesis services for Isofumigaclavine A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.