乙酰洋地黄毒苷
TL;DR: 乙酰洋地黄毒苷 (CAS 1111-39-3) 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.
乙酰洋地黄毒苷
[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] acetate
Also Known As: acetyldigitoxin, Digitoxin monoacetate, [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-methyl-tetrahydropyran-3-yl]oxy-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-tetr, [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] acetate
| Molecular Formula | C43H66O14 |
|---|---|
| Molecular Weight | 806.45 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 189.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 9 |
| Exact Mass | 806.44525 |
| Heavy Atoms | 57 |
| Complexity | 1520.0 |
Chemical Identifiers
| CAS Number | 1111-39-3 |
|---|---|
| SMILES | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O |
| InChIKey | HPMZBILYSWLILX-UHFFFAOYSA-N |
Product Overview
乙酰洋地黄毒苷 (CAS 1111-39-3), with molecular formula C43H66O14 and molecular weight 806.45 g/mol. IUPAC: [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] acetate.
Chemical Property Profile of 乙酰洋地黄毒苷
Property Insights of 乙酰洋地黄毒苷
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 乙酰洋地黄毒苷. The TPSA of 189.0 Ų indicates high polarity, suggesting 乙酰洋地黄毒苷 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 乙酰洋地黄毒苷 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 乙酰洋地黄毒苷?
The CAS number of 乙酰洋地黄毒苷 is 1111-39-3.
What is the molecular formula of 乙酰洋地黄毒苷?
The molecular formula of 乙酰洋地黄毒苷 is C43H66O14.
What is the molecular weight of 乙酰洋地黄毒苷?
The molecular weight of 乙酰洋地黄毒苷 is 806.45 g/mol.
Where can I buy 乙酰洋地黄毒苷?
You can request a quote for 乙酰洋地黄毒苷 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙酰洋地黄毒苷?
Yes, KEHONG BIO provides custom synthesis services for 乙酰洋地黄毒苷 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.