Acetylbufalin
TL;DR: Acetylbufalin (CAS 4029-66-7) is a chemical compound with molecular formula C26H36O5 and molecular weight 428.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Also Known As: Acetylbufalin, 3-O-acetylbufalin, 3-(Acetyloxy)-14-hydroxybufa-20,22-dienolide, 3-(Acetyloxy)-14-hydroxybufa-20,22-dienolide #, 5.beta.-Bufa-20,22-dienolide, 3.beta.,14-dihydroxy-, 3-acetate
| Molecular Formula | C26H36O5 |
|---|---|
| Molecular Weight | 428.26 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 428.2563 |
| Heavy Atoms | 31 |
| Complexity | 845.0 |
Chemical Identifiers
| CAS Number | 4029-66-7 |
|---|---|
| SMILES | CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)C |
| InChIKey | QJSUIZPLMNMZDM-UHFFFAOYSA-N |
Product Overview
Acetylbufalin (CAS 4029-66-7), with molecular formula C26H36O5 and molecular weight 428.26 g/mol. IUPAC: [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
Chemical Property Profile of Acetylbufalin
Property Insights of Acetylbufalin
The XLogP value of 3.8 indicates that Acetylbufalin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Acetylbufalin. Following Lipinski's Rule of Five, Acetylbufalin has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Acetylbufalin?
The CAS number of Acetylbufalin is 4029-66-7.
What is the molecular formula of Acetylbufalin?
The molecular formula of Acetylbufalin is C26H36O5.
What is the molecular weight of Acetylbufalin?
The molecular weight of Acetylbufalin is 428.26 g/mol.
Where can I buy Acetylbufalin?
You can request a quote for Acetylbufalin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetylbufalin?
Yes, KEHONG BIO provides custom synthesis services for Acetylbufalin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.