O-Isopropylidenedigitoxin
TL;DR: O-Isopropylidenedigitoxin (CAS 7685-48-5) is a chemical compound with molecular formula C44H68O13 and molecular weight 804.47 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[14-hydroxy-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: Digitoxin acetonide, O-Isopropylidene digitoxin, O-Isopropylidenedigitoxin, Mono-O-isopropylidene digitoxin, 5-beta-Card-20(22)-enolide, 3-beta-((O-2,6-dideoxy-3,4-O-isopropylidene-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 | C44H68O13 |
|---|---|
| Molecular Weight | 804.47 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 161.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Exact Mass | 804.466 |
| Heavy Atoms | 57 |
| Complexity | 1540.0 |
Chemical Identifiers
| CAS Number | 7685-48-5 |
|---|---|
| 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)C |
| InChIKey | KFAYAZVXZCHDLA-UHFFFAOYSA-N |
Product Overview
O-Isopropylidenedigitoxin (CAS 7685-48-5), with molecular formula C44H68O13 and molecular weight 804.47 g/mol. IUPAC: 3-[14-hydroxy-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 O-Isopropylidenedigitoxin
Property Insights of O-Isopropylidenedigitoxin
The XLogP value of 3.8 indicates that O-Isopropylidenedigitoxin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 161.0 Ų indicates high polarity, suggesting O-Isopropylidenedigitoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, O-Isopropylidenedigitoxin 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 O-Isopropylidenedigitoxin?
The CAS number of O-Isopropylidenedigitoxin is 7685-48-5.
What is the molecular formula of O-Isopropylidenedigitoxin?
The molecular formula of O-Isopropylidenedigitoxin is C44H68O13.
What is the molecular weight of O-Isopropylidenedigitoxin?
The molecular weight of O-Isopropylidenedigitoxin is 804.47 g/mol.
Where can I buy O-Isopropylidenedigitoxin?
You can request a quote for O-Isopropylidenedigitoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for O-Isopropylidenedigitoxin?
Yes, KEHONG BIO provides custom synthesis services for O-Isopropylidenedigitoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.