Isofumigaclavine B
TL;DR: Isofumigaclavine B (CAS 58800-20-7) is a chemical compound with molecular formula C16H20N2O and molecular weight 256.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol
Also Known As: Isofumigaclavine B, 6,8-Dimethylergolin-9-ol, Roquefortine B, 6,8beta-Dimethylergolin-9alpha-ol, ergolin-9-ol, 6,8-dimethyl-,(8
| Molecular Formula | C16H20N2O |
|---|---|
| Molecular Weight | 256.16 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 39.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 256.15756 |
| Heavy Atoms | 19 |
| Complexity | 361.0 |
Chemical Identifiers
| CAS Number | 58800-20-7 |
|---|---|
| SMILES | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1O)C |
| InChIKey | JUXRVSRUBIFVKE-CZLJMHDISA-N |
Product Overview
Isofumigaclavine B (CAS 58800-20-7), with molecular formula C16H20N2O and molecular weight 256.16 g/mol. IUPAC: (6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol.
Chemical Property Profile of Isofumigaclavine B
Property Insights of Isofumigaclavine B
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isofumigaclavine B. With a topological polar surface area (TPSA) of 39.3 Ų, Isofumigaclavine B exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isofumigaclavine B has 2 hydrogen bond donor(s) and 2 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 B?
The CAS number of Isofumigaclavine B is 58800-20-7.
What is the molecular formula of Isofumigaclavine B?
The molecular formula of Isofumigaclavine B is C16H20N2O.
What is the molecular weight of Isofumigaclavine B?
The molecular weight of Isofumigaclavine B is 256.16 g/mol.
Where can I buy Isofumigaclavine B?
You can request a quote for Isofumigaclavine B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isofumigaclavine B?
Yes, KEHONG BIO provides custom synthesis services for Isofumigaclavine B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.