Mono-O-ethylidene digoxin
TL;DR: Mono-O-ethylidene digoxin (CAS 3349-38-0) is a chemical compound with molecular formula C43H66O14 and molecular weight 806.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[3-[5-[5-[(2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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: Mono-O-ethylidene digoxin, 5-beta-Card-20(22)-enolide, 3-beta-((O-2,6-dideoxy-3,4-O-ethylidene-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12-beta,14-dihydroxy-, 3-{[2,6-dideoxy-3,4-o-ethylidenehexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide, 3-[3-[5-[5-[(2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 | C43H66O14 |
|---|---|
| Molecular Weight | 806.45 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 181.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Exact Mass | 806.44525 |
| Heavy Atoms | 57 |
| Complexity | 1530.0 |
Chemical Identifiers
| CAS Number | 3349-38-0 |
|---|---|
| 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 |
| InChIKey | XSIFZKGDUSXJRD-UHFFFAOYSA-N |
Product Overview
Mono-O-ethylidene digoxin (CAS 3349-38-0), with molecular formula C43H66O14 and molecular weight 806.45 g/mol. IUPAC: 3-[3-[5-[5-[(2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 Mono-O-ethylidene digoxin
Property Insights of Mono-O-ethylidene digoxin
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Mono-O-ethylidene digoxin. The TPSA of 181.0 Ų indicates high polarity, suggesting Mono-O-ethylidene digoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Mono-O-ethylidene digoxin 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 Mono-O-ethylidene digoxin?
The CAS number of Mono-O-ethylidene digoxin is 3349-38-0.
What is the molecular formula of Mono-O-ethylidene digoxin?
The molecular formula of Mono-O-ethylidene digoxin is C43H66O14.
What is the molecular weight of Mono-O-ethylidene digoxin?
The molecular weight of Mono-O-ethylidene digoxin is 806.45 g/mol.
Where can I buy Mono-O-ethylidene digoxin?
You can request a quote for Mono-O-ethylidene digoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Mono-O-ethylidene digoxin?
Yes, KEHONG BIO provides custom synthesis services for Mono-O-ethylidene digoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.