Bruceolide
TL;DR: Bruceolide (CAS 25514-28-7) is a chemical compound with molecular formula C21H26O10 and molecular weight 438.15 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)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Also Known As: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate, Methyl (11beta,12alpha,15beta)-13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxopicras-3-en-21-oate, Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-, methyl (11beta,12alpha,15beta)-3,11,12,15-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate, Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester,(11beta,12alpha,15beta)-
| Molecular Formula | C21H26O10 |
|---|---|
| Molecular Weight | 438.15 g/mol |
| LogP | -1.1 |
| Topological Polar Surface Area | 160.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 2 |
| Exact Mass | 438.1526 |
| Heavy Atoms | 31 |
| Complexity | 927.0 |
Chemical Identifiers
| CAS Number | 25514-28-7 |
|---|---|
| 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)O)(OC5)C(=O)OC)O)O)C)O |
| InChIKey | YLWQKYSDNGHLAO-PWRINDRCSA-N |
Product Overview
Bruceolide (CAS 25514-28-7), with molecular formula C21H26O10 and molecular weight 438.15 g/mol. IUPAC: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
Chemical Property Profile of Bruceolide
Property Insights of Bruceolide
The XLogP value of -1.1 indicates that Bruceolide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 160.0 Ų indicates high polarity, suggesting Bruceolide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bruceolide has 4 hydrogen bond donor(s) and 10 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 Bruceolide?
The CAS number of Bruceolide is 25514-28-7.
What is the molecular formula of Bruceolide?
The molecular formula of Bruceolide is C21H26O10.
What is the molecular weight of Bruceolide?
The molecular weight of Bruceolide is 438.15 g/mol.
Where can I buy Bruceolide?
You can request a quote for Bruceolide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bruceolide?
Yes, KEHONG BIO provides custom synthesis services for Bruceolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.