Digoxin acetonide
TL;DR: Digoxin acetonide (CAS 3349-36-8) is a chemical compound with molecular formula C44H68O14 and molecular weight 820.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[12,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[(2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Also Known As: Digoxin acetonide, O-Isopropylidene digoxin, Mono-O-isopropylidene digoxin, 3-{[2,6-dideoxy-3,4-o-(1-methylethylidene)hexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide, 3-[12,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[(2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Molecular Formula | C44H68O14 |
|---|---|
| Molecular Weight | 820.46 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 181.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Exact Mass | 820.4609 |
| Heavy Atoms | 58 |
| Complexity | 1570.0 |
Chemical Identifiers
| CAS Number | 3349-36-8 |
|---|---|
| SMILES | CC1C2C(CC(O1)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5CCC6(C(C5)CCC7C6CC(C8(C7(CCC8C9=CC(=O)OC9)O)C)O)C)C)C)OC(O2)(C)C |
| InChIKey | SMVZTEKSVIFHCZ-UHFFFAOYSA-N |
Product Overview
Digoxin acetonide (CAS 3349-36-8), with molecular formula C44H68O14 and molecular weight 820.46 g/mol. IUPAC: 3-[12,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[(2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
Chemical Property Profile of Digoxin acetonide
Property Insights of Digoxin acetonide
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Digoxin acetonide. The TPSA of 181.0 Ų indicates high polarity, suggesting Digoxin acetonide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digoxin acetonide has 4 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Digoxin acetonide?
The CAS number of Digoxin acetonide is 3349-36-8.
What is the molecular formula of Digoxin acetonide?
The molecular formula of Digoxin acetonide is C44H68O14.
What is the molecular weight of Digoxin acetonide?
The molecular weight of Digoxin acetonide is 820.46 g/mol.
Where can I buy Digoxin acetonide?
You can request a quote for Digoxin acetonide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digoxin acetonide?
Yes, KEHONG BIO provides custom synthesis services for Digoxin acetonide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.