3'''-Diazomalonyldigitoxin
TL;DR: 3'''-Diazomalonyldigitoxin (CAS 74753-41-6) is a chemical compound with molecular formula C46H68N2O16 and molecular weight 904.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-O-ethyl 3-O-[3-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[[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]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] 2-diazopropanedioate
Also Known As: 3'''-Diazomalonyldigitoxin, 3'''-Damd, 1-O-ethyl 3-O-[3-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[[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]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] 2-diazopropanedioate, (Z)-2-diazonio-1-ethoxy-3-[3-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[[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]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxa, (Z)-2-diazonio-1-ethoxy-3-[3-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[[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]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl]oxy-3-oxoprop-1-en-1-olate
| Molecular Formula | C46H68N2O16 |
|---|---|
| Molecular Weight | 904.46 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 217.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 13 |
| Exact Mass | 904.4569 |
| Heavy Atoms | 64 |
| Complexity | 1840.0 |
Chemical Identifiers
| CAS Number | 74753-41-6 |
|---|---|
| SMILES | CCOC(=O)C(=[N+]=[N-])C(=O)OC1CC(OC(C1O)C)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C |
| InChIKey | BRFJAHHAAMESIY-UHFFFAOYSA-N |
Product Overview
3'''-Diazomalonyldigitoxin (CAS 74753-41-6), with molecular formula C46H68N2O16 and molecular weight 904.46 g/mol. IUPAC: 1-O-ethyl 3-O-[3-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[[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]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] 2-diazopropanedioate.
Chemical Property Profile of 3'''-Diazomalonyldigitoxin
Property Insights of 3'''-Diazomalonyldigitoxin
The XLogP value of 3.7 indicates that 3'''-Diazomalonyldigitoxin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 217.0 Ų indicates high polarity, suggesting 3'''-Diazomalonyldigitoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3'''-Diazomalonyldigitoxin has 4 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3'''-Diazomalonyldigitoxin?
The CAS number of 3'''-Diazomalonyldigitoxin is 74753-41-6.
What is the molecular formula of 3'''-Diazomalonyldigitoxin?
The molecular formula of 3'''-Diazomalonyldigitoxin is C46H68N2O16.
What is the molecular weight of 3'''-Diazomalonyldigitoxin?
The molecular weight of 3'''-Diazomalonyldigitoxin is 904.46 g/mol.
Where can I buy 3'''-Diazomalonyldigitoxin?
You can request a quote for 3'''-Diazomalonyldigitoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3'''-Diazomalonyldigitoxin?
Yes, KEHONG BIO provides custom synthesis services for 3'''-Diazomalonyldigitoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.