Isorotenone
TL;DR: Isorotenone (CAS 549-22-4) is a chemical compound with molecular formula C23H22O6 and molecular weight 394.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,13S)-16,17-dimethoxy-6-propan-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one
Also Known As: Isorotenone, Sclerotiorin, Spectrum2_000209, Spectrum3_000155, Spectrum4_001482
| Molecular Formula | C23H22O6 |
|---|---|
| Molecular Weight | 394.14 g/mol |
| LogP | 4.6933 |
| Topological Polar Surface Area | 67.13 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 394.14163 |
| Heavy Atoms | 29 |
| Complexity | 1126.0887 |
Chemical Identifiers
| CAS Number | 549-22-4 |
|---|---|
| SMILES | CC(C)C1=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC |
Product Overview
Isorotenone (CAS 549-22-4), with molecular formula C23H22O6 and molecular weight 394.14 g/mol. IUPAC: (1S,13S)-16,17-dimethoxy-6-propan-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one.
Chemical Property Profile of Isorotenone
Property Insights of Isorotenone
The XLogP value of 4.6933 indicates that Isorotenone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.13 Ų falls within the moderate polarity range, balancing permeability and solubility for Isorotenone. Following Lipinski's Rule of Five, Isorotenone has 0 hydrogen bond donor(s) and 6 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 Isorotenone?
The CAS number of Isorotenone is 549-22-4.
What is the molecular formula of Isorotenone?
The molecular formula of Isorotenone is C23H22O6.
What is the molecular weight of Isorotenone?
The molecular weight of Isorotenone is 394.14 g/mol.
Where can I buy Isorotenone?
You can request a quote for Isorotenone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isorotenone?
Yes, KEHONG BIO provides custom synthesis services for Isorotenone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.