bruceanic acid B
TL;DR: bruceanic acid B (CAS 132616-54-7) is a chemical compound with molecular formula C27H30O12 and molecular weight 546.1737 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-(8-acetyl-3-benzoyloxy-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 B, 2-(8-Acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid, 3,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyl-4-(benzoyloxy)octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3S-(3alpha,3aalpha,4alpha,6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))-, [8-Acetyl-3-(benzoyloxy)-5,6-dihydroxy-4-(methoxycarbonyl)-7-methyl-2-oxodecahydro-2H-4,9b-(epoxymethano)naphtho[1,8-bc]pyran-7-yl]acetic acid
Technical Specifications
| Molecular Formula | C27H30O12 |
| Molecular Weight | 546.1737 g/mol |
| XLogP | 0.7 |
| Topological Polar Surface Area (TPSA) | 183.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Exact Mass | 546.1737 Da |
| Heavy Atoms | 39 |
| Complexity | 1080.0 |
| SMILES | CC(=O)C1CC2C34COC(C3C(C(=O)O2)OC(=O)C5=CC=CC=C5)(C(C(C4C1(C)CC(=O)O)O)O)C(=O)OC |
| InChIKey | WPXXXQOSXRQJOB-UHFFFAOYSA-N |
Chemical Property Profile of bruceanic acid B
Property Insights of bruceanic acid B
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for bruceanic acid B. The TPSA of 183.0 Ų indicates high polarity, suggesting bruceanic acid B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, bruceanic acid B has 3 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of bruceanic acid B?
The CAS number of bruceanic acid B is 132616-54-7.
What is the molecular formula of bruceanic acid B?
The molecular formula of bruceanic acid B is C27H30O12.
What is the molecular weight of bruceanic acid B?
The molecular weight of bruceanic acid B is 546.1737 g/mol.
Where can I buy bruceanic acid B?
You can request a quote for bruceanic acid B directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for bruceanic acid B?
Yes, CoreyChem provides custom synthesis services for bruceanic acid B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.