3-(Alanyloxy)-14-hydroxycard-20(22)-enolide
TL;DR: 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide (CAS 42716-81-4) is a chemical compound with molecular formula C26H39NO5 and molecular weight 445.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(8R,9S,10S,13R,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] (2S)-2-aminopropanoate
Also Known As: Digitoxigenin-3-beta-L-alanyl ester, 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide, 3-beta,14-Dihydroxy-5-beta-card-20(22)-enolide 3-ester with L-alanine, 5-beta-Card-20(22)-enolide, 3-beta,14-dihydroxy-, 3-(2-aminopropionate) (ester), L-, (14xi)-3-(L-Alanyloxy)-14-hydroxycard-20(22)-enolide
| Molecular Formula | C26H39NO5 |
|---|---|
| Molecular Weight | 445.28 g/mol |
| LogP | 3.5024 |
| Topological Polar Surface Area | 98.85 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 445.28284 |
| Heavy Atoms | 32 |
| Complexity | 838.07385 |
Chemical Identifiers
| CAS Number | 42716-81-4 |
|---|---|
| SMILES | C[C@@H](C(=O)OC1CC[C@@]2([C@H]3CC[C@@]4([C@H](CCC4([C@@H]3CCC2C1)O)C5=CC(=O)OC5)C)C)N |
Product Overview
3-(Alanyloxy)-14-hydroxycard-20(22)-enolide (CAS 42716-81-4), with molecular formula C26H39NO5 and molecular weight 445.28 g/mol. IUPAC: [(8R,9S,10S,13R,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] (2S)-2-aminopropanoate.
Chemical Property Profile of 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide
Property Insights of 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide
The XLogP value of 3.5024 indicates that 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.85 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide. Following Lipinski's Rule of Five, 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide 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 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide?
The CAS number of 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide is 42716-81-4.
What is the molecular formula of 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide?
The molecular formula of 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide is C26H39NO5.
What is the molecular weight of 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide?
The molecular weight of 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide is 445.28 g/mol.
Where can I buy 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide?
You can request a quote for 3-(Alanyloxy)-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-(Alanyloxy)-14-hydroxycard-20(22)-enolide?
Yes, KEHONG BIO provides custom synthesis services for 3-(Alanyloxy)-14-hydroxycard-20(22)-enolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.