Methyl bruceanic acid A
TL;DR: Methyl bruceanic acid A (CAS 53663-08-4) is a chemical compound with molecular formula C28H38O12 and molecular weight 566.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 8-acetyl-3-(3,4-dimethylpent-2-enoyloxy)-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate
Also Known As: Methyl bruceanic acid A, Bruceanic acid A methyl ester, BRUCEANTIN DECOMP. (B611103F121 AND K121)
| Molecular Formula | C28H38O12 |
|---|---|
| Molecular Weight | 566.24 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 172.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Exact Mass | 566.2363 |
| Heavy Atoms | 40 |
| Complexity | 1140.0 |
Chemical Identifiers
| CAS Number | 53663-08-4 |
|---|---|
| SMILES | CC(C)C(=CC(=O)OC1C2C34COC2(C(C(C3C(C(CC4OC1=O)C(=O)C)(C)CC(=O)OC)O)O)C(=O)OC)C |
| InChIKey | YGHOWFTZPVOCHA-UHFFFAOYSA-N |
Product Overview
Methyl bruceanic acid A (CAS 53663-08-4), with molecular formula C28H38O12 and molecular weight 566.24 g/mol. IUPAC: methyl 8-acetyl-3-(3,4-dimethylpent-2-enoyloxy)-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate.
Chemical Property Profile of Methyl bruceanic acid A
Property Insights of Methyl bruceanic acid A
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl bruceanic acid A. The TPSA of 172.0 Ų indicates high polarity, suggesting Methyl bruceanic acid A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methyl bruceanic acid A has 2 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl bruceanic acid A?
The CAS number of Methyl bruceanic acid A is 53663-08-4.
What is the molecular formula of Methyl bruceanic acid A?
The molecular formula of Methyl bruceanic acid A is C28H38O12.
What is the molecular weight of Methyl bruceanic acid A?
The molecular weight of Methyl bruceanic acid A is 566.24 g/mol.
Where can I buy Methyl bruceanic acid A?
You can request a quote for Methyl bruceanic acid A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl bruceanic acid A?
Yes, KEHONG BIO provides custom synthesis services for Methyl bruceanic acid A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.