Bruceanic acid A
TL;DR: Bruceanic acid A (CAS 53663-07-3) is a chemical compound with molecular formula C27H36O12 and molecular weight 552.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[8-acetyl-3-(3,4-dimethylpent-2-enoyloxy)-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
Also Known As: Bruceanic acid A, 2-[8-Acetyl-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
| Molecular Formula | C27H36O12 |
|---|---|
| Molecular Weight | 552.22 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 183.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 552.2207 |
| Heavy Atoms | 39 |
| Complexity | 1130.0 |
Chemical Identifiers
| CAS Number | 53663-07-3 |
|---|---|
| SMILES | CC(C)C(=CC(=O)OC1C2C34COC2(C(C(C3C(C(CC4OC1=O)C(=O)C)(C)CC(=O)O)O)O)C(=O)OC)C |
| InChIKey | LJQBOQTZZVQGBW-UHFFFAOYSA-N |
Product Overview
Bruceanic acid A (CAS 53663-07-3), with molecular formula C27H36O12 and molecular weight 552.22 g/mol. IUPAC: 2-[8-acetyl-3-(3,4-dimethylpent-2-enoyloxy)-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid.
Chemical Property Profile of Bruceanic acid A
Property Insights of Bruceanic acid A
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Bruceanic acid A. The TPSA of 183.0 Ų indicates high polarity, suggesting Bruceanic acid A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bruceanic acid A has 3 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 Bruceanic acid A?
The CAS number of Bruceanic acid A is 53663-07-3.
What is the molecular formula of Bruceanic acid A?
The molecular formula of Bruceanic acid A is C27H36O12.
What is the molecular weight of Bruceanic acid A?
The molecular weight of Bruceanic acid A is 552.22 g/mol.
Where can I buy Bruceanic acid A?
You can request a quote for 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 Bruceanic acid A?
Yes, KEHONG BIO provides custom synthesis services for Bruceanic acid A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.