Cimicifugic Acid A
TL;DR: Cimicifugic Acid A (CAS 205114-65-4) is a chemical compound with molecular formula C21H20O11 and molecular weight 448.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
Also Known As: Cimicifugic acid A, Cimicifugic acid, acimicifugic acid A, CIMICIFUGA ACID A, Butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-(((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (2R,3S)-
| Molecular Formula | C21H20O11 |
|---|---|
| Molecular Weight | 448.10 g/mol |
| LogP | 0.88 |
| Topological Polar Surface Area | 191.05 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Exact Mass | 448.10056 |
| Heavy Atoms | 32 |
| Complexity | 1059.7065 |
Chemical Identifiers
| CAS Number | 205114-65-4 |
|---|---|
| SMILES | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
Product Overview
Cimicifugic Acid A (CAS 205114-65-4), with molecular formula C21H20O11 and molecular weight 448.10 g/mol. IUPAC: (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid.
Chemical Property Profile of Cimicifugic Acid A
Property Insights of Cimicifugic Acid A
The XLogP value of 0.88 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cimicifugic Acid A. The TPSA of 191.05 Ų indicates high polarity, suggesting Cimicifugic Acid A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Cimicifugic Acid A has 6 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Cimicifugic Acid A?
The CAS number of Cimicifugic Acid A is 205114-65-4.
What is the molecular formula of Cimicifugic Acid A?
The molecular formula of Cimicifugic Acid A is C21H20O11.
What is the molecular weight of Cimicifugic Acid A?
The molecular weight of Cimicifugic Acid A is 448.10 g/mol.
Where can I buy Cimicifugic Acid A?
You can request a quote for Cimicifugic Acid A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cimicifugic Acid A?
Yes, KEHONG BIO provides custom synthesis services for Cimicifugic Acid A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.