Bruceanic Acid D
TL;DR: Bruceanic Acid D (CAS 132587-61-2) is a chemical compound with molecular formula C27H36O13 and molecular weight 568.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (11S,12R,13S)-8-acetyl-11,12-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate
Also Known As: Bruceanic acid D, 7,3'-Dihydroxy-5,4'-dimethoxy-5'-prenylisoflavone, 3,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyloctahydro-11,12-dihydroxy-4-((4-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy)-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,10aS,11S*,12R*))-, Methyl (11S,12R,13S)-8-acetyl-11,12-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate, 3,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyloctahydro-11,12-dihydroxy-4-((4-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy)-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,10aS))
| Molecular Formula | C27H36O13 |
|---|---|
| Molecular Weight | 568.22 g/mol |
| LogP | -0.7748 |
| Topological Polar Surface Area | 192.19 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Exact Mass | 568.2156 |
| Heavy Atoms | 40 |
| Complexity | 1137.7396 |
Chemical Identifiers
| CAS Number | 132587-61-2 |
|---|---|
| SMILES | C/C(=C\C(=O)OC1C2[C@]3([C@@H]([C@H](C4C2(CO3)C(CC(C4CC(=O)OC)C(=O)C)OC1=O)O)O)C(=O)OC)/C(C)(C)O |
Product Overview
Bruceanic Acid D (CAS 132587-61-2), with molecular formula C27H36O13 and molecular weight 568.22 g/mol. IUPAC: methyl (11S,12R,13S)-8-acetyl-11,12-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9-(2-methoxy-2-oxoethyl)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate.
Chemical Property Profile of Bruceanic Acid D
Property Insights of Bruceanic Acid D
The XLogP value of -0.7748 indicates that Bruceanic Acid D is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 192.19 Ų indicates high polarity, suggesting Bruceanic Acid D may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bruceanic Acid D has 3 hydrogen bond donor(s) and 13 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 D?
The CAS number of Bruceanic Acid D is 132587-61-2.
What is the molecular formula of Bruceanic Acid D?
The molecular formula of Bruceanic Acid D is C27H36O13.
What is the molecular weight of Bruceanic Acid D?
The molecular weight of Bruceanic Acid D is 568.22 g/mol.
Where can I buy Bruceanic Acid D?
You can request a quote for Bruceanic Acid D directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bruceanic Acid D?
Yes, KEHONG BIO provides custom synthesis services for Bruceanic Acid D and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.