Digitoxin, diacetate
TL;DR: Digitoxin, diacetate (CAS 1289-56-1) is a chemical compound with molecular formula C45H68O15 and molecular weight 848.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,4S,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-16-acetyl-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]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
Also Known As: Diacetyldigitoxin, Digitoxin, diacetate, [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,4S,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-16-acetyl-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]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
| Molecular Formula | C45H68O15 |
|---|---|
| Molecular Weight | 848.46 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 206.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 10 |
| Exact Mass | 848.4558 |
| Heavy Atoms | 60 |
| Complexity | 1650.0 |
Chemical Identifiers
| CAS Number | 1289-56-1 |
|---|---|
| SMILES | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)OC3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC([C@@H]7C8=CC(=O)OC8)C(=O)C)O)C)C)C)C)OC(=O)C)O |
| InChIKey | BPIANJVPDGVPEM-AFDJNSRISA-N |
Product Overview
Digitoxin, diacetate (CAS 1289-56-1), with molecular formula C45H68O15 and molecular weight 848.46 g/mol. IUPAC: [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,4S,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-16-acetyl-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]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate.
Chemical Property Profile of Digitoxin, diacetate
Property Insights of Digitoxin, diacetate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Digitoxin, diacetate. The TPSA of 206.0 Ų indicates high polarity, suggesting Digitoxin, diacetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digitoxin, diacetate has 4 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, diacetate?
The CAS number of Digitoxin, diacetate is 1289-56-1.
What is the molecular formula of Digitoxin, diacetate?
The molecular formula of Digitoxin, diacetate is C45H68O15.
What is the molecular weight of Digitoxin, diacetate?
The molecular weight of Digitoxin, diacetate is 848.46 g/mol.
Where can I buy Digitoxin, diacetate?
You can request a quote for Digitoxin, diacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digitoxin, diacetate?
Yes, KEHONG BIO provides custom synthesis services for Digitoxin, diacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.