Bruceanol A
TL;DR: Bruceanol A (CAS 101391-06-4) is a chemical compound with molecular formula C28H30O11 and molecular weight 542.17883 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-benzoyloxy-12,15,16-trihydroxy-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: Bruceanol A, Bruceanol-A, methyl (2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-benzoyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate, Picras-3-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta)-, methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-benzoyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylate
Technical Specifications
| Molecular Formula | C28H30O11 |
| Molecular Weight | 542.17883 g/mol |
| XLogP | 0.7 |
| Topological Polar Surface Area (TPSA) | 166.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 5 |
| Exact Mass | 542.17883 Da |
| Heavy Atoms | 39 |
| Complexity | 1140.0 |
| SMILES | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3C45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O |
| InChIKey | QSNVEJIGBNLCQI-KMRSUJGASA-N |
Chemical Property Profile of Bruceanol A
Property Insights of Bruceanol A
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Bruceanol A. The TPSA of 166.0 Ų indicates high polarity, suggesting Bruceanol A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bruceanol A has 3 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Bruceanol A?
The CAS number of Bruceanol A is 101391-06-4.
What is the molecular formula of Bruceanol A?
The molecular formula of Bruceanol A is C28H30O11.
What is the molecular weight of Bruceanol A?
The molecular weight of Bruceanol A is 542.17883 g/mol.
Where can I buy Bruceanol A?
You can request a quote for Bruceanol A directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Bruceanol A?
Yes, CoreyChem provides custom synthesis services for Bruceanol A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.