Dihydrodigitoxin
TL;DR: Dihydrodigitoxin (CAS 3786-76-3) is a chemical compound with molecular formula C41H66O13 and molecular weight 766.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
Also Known As: Dihydrodigitoxin, 20,22-DIHYDRODIGITOXIN, Digitoxin, 20,22-dihydro-, 4-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one, (5beta)-3beta-((O-2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1.4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycardanolide
| Molecular Formula | C41H66O13 |
|---|---|
| Molecular Weight | 766.45 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 183.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Exact Mass | 766.4503 |
| Heavy Atoms | 54 |
| Complexity | 1350.0 |
Chemical Identifiers
| CAS Number | 3786-76-3 |
|---|---|
| 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)O[C@@H]3[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]7C8CC(=O)OC8)O)C)C)C)C)O)O |
| InChIKey | WWCGMGNIMDOEGK-BYMUNCBLSA-N |
Product Overview
Dihydrodigitoxin (CAS 3786-76-3), with molecular formula C41H66O13 and molecular weight 766.45 g/mol. IUPAC: 4-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one.
Chemical Property Profile of Dihydrodigitoxin
Property Insights of Dihydrodigitoxin
The XLogP value of 3.3 indicates that Dihydrodigitoxin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 183.0 Ų indicates high polarity, suggesting Dihydrodigitoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dihydrodigitoxin has 5 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dihydrodigitoxin?
The CAS number of Dihydrodigitoxin is 3786-76-3.
What is the molecular formula of Dihydrodigitoxin?
The molecular formula of Dihydrodigitoxin is C41H66O13.
What is the molecular weight of Dihydrodigitoxin?
The molecular weight of Dihydrodigitoxin is 766.45 g/mol.
Where can I buy Dihydrodigitoxin?
You can request a quote for Dihydrodigitoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dihydrodigitoxin?
Yes, KEHONG BIO provides custom synthesis services for Dihydrodigitoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.