3-Methyldigitoxigenin
TL;DR: 3-Methyldigitoxigenin (CAS 55547-62-1) is a chemical compound with molecular formula C24H36O4 and molecular weight 388.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(3R,5R,8R,9S,10S,13R,17R)-3,14-dihydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Also Known As: 3-Methyldigitoxigenin, 3,14-Dihydroxy-3-methylcard-20(22)-enolide, (14xi)-3alpha,14-Dihydroxy-3beta-methyl-5beta-card-20(22)-enolide, 3-[(3R,5R,8R,9S,10S,13R,17R)-3,14-dihydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Molecular Formula | C24H36O4 |
|---|---|
| Molecular Weight | 388.26 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 66.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 388.26135 |
| Heavy Atoms | 28 |
| Complexity | 730.0 |
Chemical Identifiers
| CAS Number | 55547-62-1 |
|---|---|
| SMILES | C[C@]1(CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4(C3(CC[C@@H]4C5=CC(=O)OC5)O)C)C)O |
| InChIKey | GWHJWJZEZYIWNA-XSMVBTPTSA-N |
Product Overview
3-Methyldigitoxigenin (CAS 55547-62-1), with molecular formula C24H36O4 and molecular weight 388.26 g/mol. IUPAC: 3-[(3R,5R,8R,9S,10S,13R,17R)-3,14-dihydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
Chemical Property Profile of 3-Methyldigitoxigenin
Property Insights of 3-Methyldigitoxigenin
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyldigitoxigenin. The TPSA of 66.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methyldigitoxigenin. Following Lipinski's Rule of Five, 3-Methyldigitoxigenin has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Methyldigitoxigenin?
The CAS number of 3-Methyldigitoxigenin is 55547-62-1.
What is the molecular formula of 3-Methyldigitoxigenin?
The molecular formula of 3-Methyldigitoxigenin is C24H36O4.
What is the molecular weight of 3-Methyldigitoxigenin?
The molecular weight of 3-Methyldigitoxigenin is 388.26 g/mol.
Where can I buy 3-Methyldigitoxigenin?
You can request a quote for 3-Methyldigitoxigenin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyldigitoxigenin?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyldigitoxigenin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.