Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester
TL;DR: Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester (CAS 81072-19-7) is a chemical compound with molecular formula C27H41NO5 and molecular weight 459.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5R,8R,9S,10S,13R,14R,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] 2-aminobutanoate
Also Known As: Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester, 3-beta,14-Dihydroxy-5-beta-card-20(22)-enolide 3-ester with D-2-aminobutyric acid, 5-beta-Card-20(22)-enolide, 3-beta,14-dihydroxy-, 3-(2-aminobutyrate) (ester), D-, 3-[(2-Aminobutanoyl)oxy]-14-hydroxycard-20(22)-enolide, 3beta-[(2-Aminobutanoyl)oxy]-14-hydroxy-5beta,14alpha-card-20(22)-enolide
| Molecular Formula | C27H41NO5 |
|---|---|
| Molecular Weight | 459.30 g/mol |
| LogP | 3.8925 |
| Topological Polar Surface Area | 98.85 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 459.29846 |
| Heavy Atoms | 33 |
| Complexity | 855.44977 |
Chemical Identifiers
| CAS Number | 81072-19-7 |
|---|---|
| SMILES | CCC(C(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C)N |
Product Overview
Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester (CAS 81072-19-7), with molecular formula C27H41NO5 and molecular weight 459.30 g/mol. IUPAC: [(3S,5R,8R,9S,10S,13R,14R,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] 2-aminobutanoate.
Chemical Property Profile of Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester
Property Insights of Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester
The XLogP value of 3.8925 indicates that Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester 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 Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester. Following Lipinski's Rule of Five, Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester 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 Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester?
The CAS number of Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester is 81072-19-7.
What is the molecular formula of Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester?
The molecular formula of Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester is C27H41NO5.
What is the molecular weight of Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester?
The molecular weight of Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester is 459.30 g/mol.
Where can I buy Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester?
You can request a quote for Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester?
Yes, KEHONG BIO provides custom synthesis services for Digitoxigenin-3-beta-(3-methyl-D-alanyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.