Digitoxin, 16-propionate
TL;DR: Digitoxin, 16-propionate (CAS 74035-82-8) is a chemical compound with molecular formula C44H68O15 and molecular weight 836.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5R,8R,9S,10S,13R,17R)-3-[(2S,4S,5R,6R)-4,5-bis[[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy]-6-methyloxan-2-yl]oxy-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-16-yl] propanoate
Also Known As: Digitoxin, 16-propionate, 16-Propionyldigitalinum verum, [(3S,5R,8R,9S,10S,13R,17R)-3-[(2S,4S,5R,6R)-4,5-bis[[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy]-6-methyloxan-2-yl]oxy-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-16-yl] propanoate, Card-20(22)-enolide, 3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14-hydroxy-16-(1-oxopropoxy)-, (3.beta.,5.beta.)-
| Molecular Formula | C44H68O15 |
|---|---|
| Molecular Weight | 836.46 g/mol |
| LogP | 3.179 |
| Topological Polar Surface Area | 209.13 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 9 |
| Exact Mass | 836.4558 |
| Heavy Atoms | 59 |
| Complexity | 1551.618 |
Chemical Identifiers
| CAS Number | 74035-82-8 |
|---|---|
| SMILES | CCC(=O)OC1CC2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O[C@@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@@H]7C[C@@H]([C@@H]([C@H](O7)C)O)O)O[C@@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)O |
Product Overview
Digitoxin, 16-propionate (CAS 74035-82-8), with molecular formula C44H68O15 and molecular weight 836.46 g/mol. IUPAC: [(3S,5R,8R,9S,10S,13R,17R)-3-[(2S,4S,5R,6R)-4,5-bis[[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy]-6-methyloxan-2-yl]oxy-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-16-yl] propanoate.
Chemical Property Profile of Digitoxin, 16-propionate
Property Insights of Digitoxin, 16-propionate
The XLogP value of 3.179 indicates that Digitoxin, 16-propionate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 209.13 Ų indicates high polarity, suggesting Digitoxin, 16-propionate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digitoxin, 16-propionate has 5 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Digitoxin, 16-propionate?
The CAS number of Digitoxin, 16-propionate is 74035-82-8.
What is the molecular formula of Digitoxin, 16-propionate?
The molecular formula of Digitoxin, 16-propionate is C44H68O15.
What is the molecular weight of Digitoxin, 16-propionate?
The molecular weight of Digitoxin, 16-propionate is 836.46 g/mol.
Where can I buy Digitoxin, 16-propionate?
You can request a quote for Digitoxin, 16-propionate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digitoxin, 16-propionate?
Yes, KEHONG BIO provides custom synthesis services for Digitoxin, 16-propionate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.