Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester
TL;DR: Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester (CAS 81072-21-1) is a chemical compound with molecular formula C31H45NO8 and molecular weight 559.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[[2-[[(3S,5R,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]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid
Also Known As: Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester, Card-20(22)-enolide, 3-((((5-carboxy-1-oxopentyl)amino)acetyl)oxy)-14-hydroxy-, (3beta,5beta), Adipamic acid, N-(carboxymethyl)-, N-3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolide, 3-{[N-(5-Carboxy-1-hydroxypentylidene)glycyl]oxy}-14-hydroxycard-20(22)-enolide, (14xi)-3beta-{[N-(5-Carboxy-1-hydroxypentylidene)glycyl]oxy}-14-hydroxy-5beta-card-20(22)-enolide
| Molecular Formula | C31H45NO8 |
|---|---|
| Molecular Weight | 559.31 g/mol |
| LogP | 3.9164 |
| Topological Polar Surface Area | 139.23 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 559.3145 |
| Heavy Atoms | 40 |
| Complexity | 1071.5536 |
Chemical Identifiers
| CAS Number | 81072-21-1 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)CNC(=O)CCCCC(=O)O |
Product Overview
Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester (CAS 81072-21-1), with molecular formula C31H45NO8 and molecular weight 559.31 g/mol. IUPAC: 6-[[2-[[(3S,5R,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]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid.
Chemical Property Profile of Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester
Property Insights of Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester
The XLogP value of 3.9164 indicates that Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 139.23 Ų falls within the moderate polarity range, balancing permeability and solubility for Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester. Following Lipinski's Rule of Five, Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester?
The CAS number of Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester is 81072-21-1.
What is the molecular formula of Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester?
The molecular formula of Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester is C31H45NO8.
What is the molecular weight of Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester?
The molecular weight of Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester is 559.31 g/mol.
Where can I buy Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester?
You can request a quote for Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl 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-N-(carboxyvaleryl)glycyl ester?
Yes, KEHONG BIO provides custom synthesis services for Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.