Hellebrigenin-3-acetate
TL;DR: Hellebrigenin-3-acetate (CAS 4064-09-9) is a chemical compound with molecular formula C26H34O7 and molecular weight 458.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-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: Hellebrigenin 3-acetate, HELLEBRIGENIN-3-ACETATE, 4-18-00-03180 (Beilstein Handbook Reference), 19-Oxo-3-beta,5,14-trihydroxy-5-beta-bufa-20,22-dienolide-3-acetate, 5beta-Bufa-20,22-dienolide, 3beta,5,14-trihydroxy-19-oxo-, 3-acetate
| Molecular Formula | C26H34O7 |
|---|---|
| Molecular Weight | 458.23 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 458.23044 |
| Heavy Atoms | 33 |
| Complexity | 939.0 |
Chemical Identifiers
| CAS Number | 4064-09-9 |
|---|---|
| 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)C=O |
| InChIKey | VIOBLZMEZRNYRR-PTGWYJJLSA-N |
Product Overview
Hellebrigenin-3-acetate (CAS 4064-09-9), with molecular formula C26H34O7 and molecular weight 458.23 g/mol. IUPAC: [(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-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 Hellebrigenin-3-acetate
Property Insights of Hellebrigenin-3-acetate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Hellebrigenin-3-acetate. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Hellebrigenin-3-acetate. Following Lipinski's Rule of Five, Hellebrigenin-3-acetate has 2 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 Hellebrigenin-3-acetate?
The CAS number of Hellebrigenin-3-acetate is 4064-09-9.
What is the molecular formula of Hellebrigenin-3-acetate?
The molecular formula of Hellebrigenin-3-acetate is C26H34O7.
What is the molecular weight of Hellebrigenin-3-acetate?
The molecular weight of Hellebrigenin-3-acetate is 458.23 g/mol.
Where can I buy Hellebrigenin-3-acetate?
You can request a quote for Hellebrigenin-3-acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hellebrigenin-3-acetate?
Yes, KEHONG BIO provides custom synthesis services for Hellebrigenin-3-acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.