3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide
TL;DR: 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide (CAS 100991-83-1) is a chemical compound with molecular formula C26H36O7 and molecular weight 460.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Also Known As: Hellebrigenol-3-monoacetate, Hellebrigeninmonoacetat [German], 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide, 3-beta,5,14,19-Tetrahydroxy-5-beta-bufa-20,22-dienolide 3-acetate, (8xi,9xi)-3beta-(Acetyloxy)-5,14,19-trihydroxy-5beta-bufa-20,22-dienolide
| Molecular Formula | C26H36O7 |
|---|---|
| Molecular Weight | 460.25 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 460.2461 |
| Heavy Atoms | 33 |
| Complexity | 910.0 |
Chemical Identifiers
| CAS Number | 100991-83-1 |
|---|---|
| SMILES | CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)CO |
| InChIKey | GBSYMBLHPNJBLH-PTGWYJJLSA-N |
Product Overview
3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide (CAS 100991-83-1), with molecular formula C26H36O7 and molecular weight 460.25 g/mol. IUPAC: [(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
Chemical Property Profile of 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide
Property Insights of 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide. Following Lipinski's Rule of Five, 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide has 3 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-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide?
The CAS number of 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide is 100991-83-1.
What is the molecular formula of 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide?
The molecular formula of 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide is C26H36O7.
What is the molecular weight of 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide?
The molecular weight of 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide is 460.25 g/mol.
Where can I buy 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide?
You can request a quote for 3-(Acetyloxy)-5,14,19-trihydroxybufa-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-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide?
Yes, KEHONG BIO provides custom synthesis services for 3-(Acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.