CTK3E9053
TL;DR: CTK3E9053 (CAS 85643-91-0) is a chemical compound with molecular formula C22H30O6 and molecular weight 390.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,3aR,5aS,6R,9aR,9bS)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-3-yl] 2-methylbut-2-enoate
Also Known As: 2-Butenoic acid, 2-methyl-, (3S,3aR,5aS,6R,9aR,9bS)-6-(acetyloxy)-2,3,3a,4,5,5a,6,7,9a,9b-decahydro-3,5a,9-trimethyl-2-oxonaphtho(1,2-b)furan-3-yl ester, (2Z)-
| Molecular Formula | C22H30O6 |
|---|---|
| Molecular Weight | 390.20 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 78.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 390.20422 |
| Heavy Atoms | 28 |
| Complexity | 765.0 |
Chemical Identifiers
| CAS Number | 85643-91-0 |
|---|---|
| SMILES | CC=C(C)C(=O)O[C@]1([C@@H]2CC[C@@]3([C@@H](CC=C([C@H]3[C@@H]2OC1=O)C)OC(=O)C)C)C |
| InChIKey | TURJFYBHQNTMCA-GAQXIGJGSA-N |
Product Overview
CTK3E9053 (CAS 85643-91-0), with molecular formula C22H30O6 and molecular weight 390.20 g/mol. IUPAC: [(3S,3aR,5aS,6R,9aR,9bS)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-3-yl] 2-methylbut-2-enoate.
Chemical Property Profile of CTK3E9053
Property Insights of CTK3E9053
The XLogP value of 3.5 indicates that CTK3E9053 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.9 Ų falls within the moderate polarity range, balancing permeability and solubility for CTK3E9053. Following Lipinski's Rule of Five, CTK3E9053 has 0 hydrogen bond donor(s) and 6 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 CTK3E9053?
The CAS number of CTK3E9053 is 85643-91-0.
What is the molecular formula of CTK3E9053?
The molecular formula of CTK3E9053 is C22H30O6.
What is the molecular weight of CTK3E9053?
The molecular weight of CTK3E9053 is 390.20 g/mol.
Where can I buy CTK3E9053?
You can request a quote for CTK3E9053 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CTK3E9053?
Yes, KEHONG BIO provides custom synthesis services for CTK3E9053 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.