beta-Toxicarol
TL;DR: beta-Toxicarol (CAS 82-11-1) is a chemical compound with molecular formula C23H22O7 and molecular weight 410.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,12S)-22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one
Also Known As: beta-Toxicarol, b-toxicarol, KBio1_001269, 10H-Bis(1)benzopyrano(3,4-b:6',7'-e)pyran-14(6H)-one, 6a,14a-dihydro-13-hydroxy-2,3-dimethoxy-10,10-dimethyl-, (6aS-cis)-, (6aS,14aS)-13-Hydroxy-2,3-dimethoxy-10,10-dimethyl-6a,14a-dihydro-10H-[1]benzopyrano[4',3':5,6]pyrano[3,2-g][1]benzopyran-14(6H)-one
| Molecular Formula | C23H22O7 |
|---|---|
| Molecular Weight | 410.14 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 83.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 410.13657 |
| Heavy Atoms | 30 |
| Complexity | 706.0 |
Chemical Identifiers
| CAS Number | 82-11-1 |
|---|---|
| SMILES | CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C |
| InChIKey | MTTUVGLGBORPBI-MOPGFXCFSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
beta-Toxicarol (CAS 82-11-1), with molecular formula C23H22O7 and molecular weight 410.14 g/mol. IUPAC: (3S,12S)-22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one.
Chemical Property Profile of beta-Toxicarol
Property Insights of beta-Toxicarol
The XLogP value of 3.9 indicates that beta-Toxicarol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.5 Ų falls within the moderate polarity range, balancing permeability and solubility for beta-Toxicarol. Following Lipinski's Rule of Five, beta-Toxicarol has 1 hydrogen bond donor(s) and 7 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 beta-Toxicarol?
The CAS number of beta-Toxicarol is 82-11-1.
What is the molecular formula of beta-Toxicarol?
The molecular formula of beta-Toxicarol is C23H22O7.
What is the molecular weight of beta-Toxicarol?
The molecular weight of beta-Toxicarol is 410.14 g/mol.
Where can I buy beta-Toxicarol?
You can request a quote for beta-Toxicarol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-Toxicarol?
Yes, KEHONG BIO provides custom synthesis services for beta-Toxicarol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.