Mono-ethylidene digitoxin
TL;DR: Mono-ethylidene digitoxin (CAS 3349-70-0) is a chemical compound with molecular formula C43H66O13 and molecular weight 790.45 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-14-hydroxy-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-ethylidene digitoxin, 3-{[2,6-dideoxy-3,4-o-ethylidenehexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-14-hydroxycard-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-14-hydroxy-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, 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)-14-hydroxy-
| Molecular Formula | C43H66O13 |
|---|---|
| Molecular Weight | 790.45 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 161.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Exact Mass | 790.4503 |
| Heavy Atoms | 56 |
| Complexity | 1490.0 |
Chemical Identifiers
| CAS Number | 3349-70-0 |
|---|---|
| SMILES | CC1C2C(CC(O1)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5CCC6(C(C5)CCC7C6CCC8(C7(CCC8C9=CC(=O)OC9)O)C)C)C)C)OC(O2)C |
| InChIKey | IEZRPAYZFJKMAJ-UHFFFAOYSA-N |
Product Overview
Mono-ethylidene digitoxin (CAS 3349-70-0), with molecular formula C43H66O13 and molecular weight 790.45 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-14-hydroxy-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-ethylidene digitoxin
Property Insights of Mono-ethylidene digitoxin
The XLogP value of 3.6 indicates that Mono-ethylidene digitoxin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 161.0 Ų indicates high polarity, suggesting Mono-ethylidene digitoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Mono-ethylidene digitoxin has 3 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 Mono-ethylidene digitoxin?
The CAS number of Mono-ethylidene digitoxin is 3349-70-0.
What is the molecular formula of Mono-ethylidene digitoxin?
The molecular formula of Mono-ethylidene digitoxin is C43H66O13.
What is the molecular weight of Mono-ethylidene digitoxin?
The molecular weight of Mono-ethylidene digitoxin is 790.45 g/mol.
Where can I buy Mono-ethylidene digitoxin?
You can request a quote for Mono-ethylidene digitoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Mono-ethylidene digitoxin?
Yes, KEHONG BIO provides custom synthesis services for Mono-ethylidene digitoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.