Aconitine 3-monoacetate
TL;DR: Aconitine 3-monoacetate (CAS 77181-26-1) is a chemical compound with molecular formula C36H49NO12 and molecular weight 687.3255 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(2R,3R,5R,6S,8R,10R,17S)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Also Known As: 3-Acetylaconitine, Flaconitine, Aconitine 3-acetate, ACETYLACONITINE, Aconitine 3-monoacetate
Technical Specifications
| Molecular Formula | C36H49NO12 |
| Molecular Weight | 687.3255 g/mol |
| XLogP | 0.9 |
| Topological Polar Surface Area (TPSA) | 160.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 13 |
| Exact Mass | 687.3255 Da |
| Heavy Atoms | 49 |
| Complexity | 1320.0 |
| SMILES | CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC(=O)C)O)OC)O)C(CC2OC(=O)C)OC)OC)COC |
| InChIKey | RIPYIJVYDYCPKW-WEVHBWGYSA-N |
Chemical Property Profile of Aconitine 3-monoacetate
Property Insights of Aconitine 3-monoacetate
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Aconitine 3-monoacetate. The TPSA of 160.0 Ų indicates high polarity, suggesting Aconitine 3-monoacetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Aconitine 3-monoacetate has 2 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Aconitine 3-monoacetate?
The CAS number of Aconitine 3-monoacetate is 77181-26-1.
What is the molecular formula of Aconitine 3-monoacetate?
The molecular formula of Aconitine 3-monoacetate is C36H49NO12.
What is the molecular weight of Aconitine 3-monoacetate?
The molecular weight of Aconitine 3-monoacetate is 687.3255 g/mol.
Where can I buy Aconitine 3-monoacetate?
You can request a quote for Aconitine 3-monoacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Aconitine 3-monoacetate?
Yes, CoreyChem provides custom synthesis services for Aconitine 3-monoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.