14-(Alanyloxy)-3-hydroxycard-20(22)-enolide
TL;DR: 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide (CAS 81130-95-2) 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)-3-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-14-yl] (2R)-2-aminopropanoate
Also Known As: Digitoxigenin-3-beta-D-alanyl ester, 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide, 3-beta,14-Dihydroxy-5-beta-card-20(22)-enolide 3-ester with D-alanine, (14xi)-14-(D-Alanyloxy)-3-hydroxycard-20(22)-enolide, 5-beta-Card-20(22)-enolide, 3-beta,14-dihydroxy-, 3-(2-aminopropionate) (ester), D-
| 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 | 81130-95-2 |
|---|---|
| SMILES | C[C@H](C(=O)OC12CC[C@@H]([C@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C)C5=CC(=O)OC5)N |
Product Overview
14-(Alanyloxy)-3-hydroxycard-20(22)-enolide (CAS 81130-95-2), with molecular formula C26H39NO5 and molecular weight 445.28 g/mol. IUPAC: [(8R,9S,10S,13R,17R)-3-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-14-yl] (2R)-2-aminopropanoate.
Chemical Property Profile of 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide
Property Insights of 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide
The XLogP value of 3.5024 indicates that 14-(Alanyloxy)-3-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 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide. Following Lipinski's Rule of Five, 14-(Alanyloxy)-3-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 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide?
The CAS number of 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide is 81130-95-2.
What is the molecular formula of 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide?
The molecular formula of 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide is C26H39NO5.
What is the molecular weight of 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide?
The molecular weight of 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide is 445.28 g/mol.
Where can I buy 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide?
You can request a quote for 14-(Alanyloxy)-3-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 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide?
Yes, KEHONG BIO provides custom synthesis services for 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.