5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate
TL;DR: 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate (CAS 80680-86-0) is a chemical compound with molecular formula C25H36O6 and molecular weight 432.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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: 3-Acetyldigoxigenin, 3-Monoacetyldigoxigenin, Digoxigenin-3-acetate, 5-beta-CARD-20(22)-ENOLIDE, 3-beta,12-beta,14-TRIHYDROXY-, 3-ACETATE, 3-(Acetyloxy)-12,14-dihydroxycard-20(22)-enolide
| Molecular Formula | C25H36O6 |
|---|---|
| Molecular Weight | 432.25 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 93.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 432.2512 |
| Heavy Atoms | 31 |
| Complexity | 821.0 |
Chemical Identifiers
| CAS Number | 80680-86-0 |
|---|---|
| SMILES | CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)C |
| InChIKey | BRPTXGUNXVNFHJ-KDLVOSJUSA-N |
Product Overview
5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate (CAS 80680-86-0), with molecular formula C25H36O6 and molecular weight 432.25 g/mol. IUPAC: [(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate
Property Insights of 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate. The TPSA of 93.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate. Following Lipinski's Rule of Five, 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate has 2 hydrogen bond donor(s) and 6 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 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate?
The CAS number of 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate is 80680-86-0.
What is the molecular formula of 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate?
The molecular formula of 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate is C25H36O6.
What is the molecular weight of 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate?
The molecular weight of 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate is 432.25 g/mol.
Where can I buy 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate?
You can request a quote for 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate?
Yes, KEHONG BIO provides custom synthesis services for 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.