Digitoxigenin-3-tosyloxyacetate
TL;DR: Digitoxigenin-3-tosyloxyacetate (CAS 78730-58-2) is a chemical compound with molecular formula C32H42O8S and molecular weight 586.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5S,8R,9S,10S,13R,17R)-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] 2-(4-methylphenyl)sulfonyloxyacetate
Also Known As: DTOAT, Digitoxigenin-3-tosyloxyacetate, [(3S,5S,8R,9S,10S,13R,17R)-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] 2-(4-methylphenyl)sulfonyloxyacetate, Card-20(22)-enolide, 14-hydroxy-3-(((((4-methylphenyl)sulfonyl)oxy)acetyl)oxy)-, (3beta,5alpha)-, 14-Hydroxy-3-({[(4-methylbenzene-1-sulfonyl)oxy]acetyl}oxy)card-20(22)-enolide
| Molecular Formula | C32H42O8S |
|---|---|
| Molecular Weight | 586.26 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 125.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 586.26 |
| Heavy Atoms | 41 |
| Complexity | 1180.0 |
Chemical Identifiers
| CAS Number | 78730-58-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C |
| InChIKey | CRVMLCAWYRGXHJ-QIROOBSUSA-N |
Product Overview
Digitoxigenin-3-tosyloxyacetate (CAS 78730-58-2), with molecular formula C32H42O8S and molecular weight 586.26 g/mol. IUPAC: [(3S,5S,8R,9S,10S,13R,17R)-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] 2-(4-methylphenyl)sulfonyloxyacetate.
Chemical Property Profile of Digitoxigenin-3-tosyloxyacetate
Property Insights of Digitoxigenin-3-tosyloxyacetate
The XLogP value of 4.6 indicates that Digitoxigenin-3-tosyloxyacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 125.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Digitoxigenin-3-tosyloxyacetate. Following Lipinski's Rule of Five, Digitoxigenin-3-tosyloxyacetate has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Digitoxigenin-3-tosyloxyacetate?
The CAS number of Digitoxigenin-3-tosyloxyacetate is 78730-58-2.
What is the molecular formula of Digitoxigenin-3-tosyloxyacetate?
The molecular formula of Digitoxigenin-3-tosyloxyacetate is C32H42O8S.
What is the molecular weight of Digitoxigenin-3-tosyloxyacetate?
The molecular weight of Digitoxigenin-3-tosyloxyacetate is 586.26 g/mol.
Where can I buy Digitoxigenin-3-tosyloxyacetate?
You can request a quote for Digitoxigenin-3-tosyloxyacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digitoxigenin-3-tosyloxyacetate?
Yes, KEHONG BIO provides custom synthesis services for Digitoxigenin-3-tosyloxyacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.