Brusatol
TL;DR: Brusatol (CAS 14907-98-3) is a chemical compound with molecular formula C26H32O11 and molecular weight 520.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Also Known As: Brusatol, Yatansin, (+)-Brusatol, N-Phenyl-L-phenylalanine, Brusatol - Bio-X trade mark
| Molecular Formula | C26H32O11 |
|---|---|
| Molecular Weight | 520.19 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 166.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 5 |
| Exact Mass | 520.19446 |
| Heavy Atoms | 37 |
| Complexity | 1150.0 |
Chemical Identifiers
| CAS Number | 14907-98-3 |
|---|---|
| SMILES | CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O |
| InChIKey | ZZZYHIMVKOHVIH-VILODJCFSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Brusatol (CAS 14907-98-3), with molecular formula C26H32O11 and molecular weight 520.19 g/mol. IUPAC: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
Chemical Property Profile of Brusatol
Property Insights of Brusatol
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Brusatol. The TPSA of 166.0 Ų indicates high polarity, suggesting Brusatol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Brusatol has 3 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Brusatol?
The CAS number of Brusatol is 14907-98-3.
What is the molecular formula of Brusatol?
The molecular formula of Brusatol is C26H32O11.
What is the molecular weight of Brusatol?
The molecular weight of Brusatol is 520.19 g/mol.
Where can I buy Brusatol?
You can request a quote for Brusatol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Brusatol?
Yes, KEHONG BIO provides custom synthesis services for Brusatol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.