3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide
TL;DR: 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide (CAS 4026-97-5) is a chemical compound with molecular formula C28H36O7 and molecular weight 484.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,4R,5R,6R,7R,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
Also Known As: Acetylcinobufagin, Cinobufagin acetate, Cinobufagin, 3-acetyl-, Cinobufagin acetate (6CI), 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide
| Molecular Formula | C28H36O7 |
|---|---|
| Molecular Weight | 484.25 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 91.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 484.2461 |
| Heavy Atoms | 35 |
| Complexity | 1030.0 |
Chemical Identifiers
| CAS Number | 4026-97-5 |
|---|---|
| SMILES | CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)OC(=O)C)C)C |
| InChIKey | DXSNTGMCQRLLQF-GLFSEUORSA-N |
Product Overview
3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide (CAS 4026-97-5), with molecular formula C28H36O7 and molecular weight 484.25 g/mol. IUPAC: [(2S,4R,5R,6R,7R,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate.
Chemical Property Profile of 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide
Property Insights of 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide
The XLogP value of 3.9 indicates that 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide. Following Lipinski's Rule of Five, 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide has 0 hydrogen bond donor(s) and 7 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 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide?
The CAS number of 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide is 4026-97-5.
What is the molecular formula of 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide?
The molecular formula of 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide is C28H36O7.
What is the molecular weight of 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide?
The molecular weight of 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide is 484.25 g/mol.
Where can I buy 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide?
You can request a quote for 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide?
Yes, KEHONG BIO provides custom synthesis services for 3,16-Bis(acetyloxy)-14,15-epoxybufa-20,22-dienolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.