3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide
TL;DR: 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide (CAS 4189-91-7) is a chemical compound with molecular formula C28H36O8 and molecular weight 500.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,4R,5R,6R,7R,11R,14S,16S)-5-acetyloxy-16-hydroxy-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: Acetyl cinobufotalin, Cinobufotalin, acetyl-, Cinobufotalin,acetyl, 4-19-00-03010 (Beilstein Handbook Reference), 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide
| Molecular Formula | C28H36O8 |
|---|---|
| Molecular Weight | 500.24 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 500.24103 |
| Heavy Atoms | 36 |
| Complexity | 1080.0 |
Chemical Identifiers
| CAS Number | 4189-91-7 |
|---|---|
| SMILES | CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H]([C@H]([C@@H]5[C@@]4(C3CC[C@@]2(C1)O)O5)OC(=O)C)C6=COC(=O)C=C6)C)C |
| InChIKey | OASAOOVBBYOWMZ-PPGSBRBXSA-N |
Product Overview
3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide (CAS 4189-91-7), with molecular formula C28H36O8 and molecular weight 500.24 g/mol. IUPAC: [(2S,4R,5R,6R,7R,11R,14S,16S)-5-acetyloxy-16-hydroxy-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)-5-hydroxy-14,15-epoxybufa-20,22-dienolide
Property Insights of 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide. Following Lipinski's Rule of Five, 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide?
The CAS number of 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide is 4189-91-7.
What is the molecular formula of 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide?
The molecular formula of 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide is C28H36O8.
What is the molecular weight of 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide?
The molecular weight of 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide is 500.24 g/mol.
Where can I buy 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide?
You can request a quote for 3,16-Bis(acetyloxy)-5-hydroxy-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)-5-hydroxy-14,15-epoxybufa-20,22-dienolide?
Yes, KEHONG BIO provides custom synthesis services for 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.