Dethiosecoemestrin
TL;DR: Dethiosecoemestrin (CAS 104799-51-1) is a chemical compound with molecular formula C27H20N2O10 and molecular weight 532.1118 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(1S,14S)-5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl] 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate
Also Known As: Dethiosecoemestrin, Compound NP-007799, [(1S,14S)-5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl] 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate, Benzoic acid, 3-(5-formyl-2-hydroxyphenoxy)-4-methoxy-, 1,2,3,4,5a,6-hexahydro-2-methyl-1,3,4-trioxooxepino(3',4':4,5)pyrrolo(1,2-a)pyrazin-6-yl ester, (5aS-cis)-, ((1S,14S)-5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo(7.5.0.02,7)tetradeca-7,9,12-trien-14-yl) 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate
Technical Specifications
| Molecular Formula | C27H20N2O10 |
| Molecular Weight | 532.1118 g/mol |
| XLogP | 1.6 |
| Topological Polar Surface Area (TPSA) | 149.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 532.1118 Da |
| Heavy Atoms | 39 |
| Complexity | 1150.0 |
| SMILES | CN1C(=O)C2=CC3=COC=C[C@@H]([C@H]3N2C(=O)C1=O)OC(=O)C4=CC(=C(C=C4)OC)OC5=C(C=CC(=C5)C=O)O |
| InChIKey | APGIPIWYVRPJKL-REWPJTCUSA-N |
Chemical Property Profile of Dethiosecoemestrin
Property Insights of Dethiosecoemestrin
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dethiosecoemestrin. The TPSA of 149.0 Ų indicates high polarity, suggesting Dethiosecoemestrin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dethiosecoemestrin has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Dethiosecoemestrin?
The CAS number of Dethiosecoemestrin is 104799-51-1.
What is the molecular formula of Dethiosecoemestrin?
The molecular formula of Dethiosecoemestrin is C27H20N2O10.
What is the molecular weight of Dethiosecoemestrin?
The molecular weight of Dethiosecoemestrin is 532.1118 g/mol.
Where can I buy Dethiosecoemestrin?
You can request a quote for Dethiosecoemestrin directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Dethiosecoemestrin?
Yes, CoreyChem provides custom synthesis services for Dethiosecoemestrin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.