3-(Acetyloxy)-14-hydroxycard-20(22)-enolide
TL;DR: 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide (CAS 808-19-5) is a chemical compound with molecular formula C25H36O5 and molecular weight 416.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5R,10S,13R,14S,17R)-14-hydroxy-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: Digitoxigenin acetate, 3-Acetyldigitoxigenin, Digitoxigenin-3-acetate, 3-O-Acetyldigitoxigenin, 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide
| Molecular Formula | C25H36O5 |
|---|---|
| Molecular Weight | 416.26 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 416.2563 |
| Heavy Atoms | 30 |
| Complexity | 788.0 |
Chemical Identifiers
| CAS Number | 808-19-5 |
|---|---|
| SMILES | CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C |
| InChIKey | WJOGTCZNZPHODB-QWTCUPQZSA-N |
Product Overview
3-(Acetyloxy)-14-hydroxycard-20(22)-enolide (CAS 808-19-5), with molecular formula C25H36O5 and molecular weight 416.26 g/mol. IUPAC: [(3S,5R,10S,13R,14S,17R)-14-hydroxy-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 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide
Property Insights of 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide
The XLogP value of 3.2 indicates that 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide. Following Lipinski's Rule of Five, 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide has 1 hydrogen bond donor(s) and 5 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)-14-hydroxycard-20(22)-enolide?
The CAS number of 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide is 808-19-5.
What is the molecular formula of 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide?
The molecular formula of 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide is C25H36O5.
What is the molecular weight of 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide?
The molecular weight of 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide is 416.26 g/mol.
Where can I buy 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide?
You can request a quote for 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide?
Yes, KEHONG BIO provides custom synthesis services for 3-(Acetyloxy)-14-hydroxycard-20(22)-enolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.