Mild aconitate
TL;DR: Mild aconitate (CAS 8006-38-0) is a chemical compound with molecular formula C34H47NO11 and molecular weight 645.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,5R,8R,10R,17S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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: Mild aconitate, Mild aconitine, aconitine, ACONITINE, AMORPHOUS, Acetylbenzoyl aconine
| Molecular Formula | C34H47NO11 |
|---|---|
| Molecular Weight | 645.31 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 153.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Exact Mass | 645.31494 |
| Heavy Atoms | 46 |
| Complexity | 1210.0 |
Chemical Identifiers
| CAS Number | 8006-38-0 |
|---|---|
| SMILES | CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2O)OC)OC)COC |
| InChIKey | XFSBVAOIAHNAPC-SNMMDUFQSA-N |
Product Overview
Mild aconitate (CAS 8006-38-0), with molecular formula C34H47NO11 and molecular weight 645.31 g/mol. IUPAC: [(2R,3R,5R,8R,10R,17S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.
Chemical Property Profile of Mild aconitate
Property Insights of Mild aconitate
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Mild aconitate. The TPSA of 153.0 Ų indicates high polarity, suggesting Mild aconitate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Mild aconitate has 3 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Mild aconitate?
The CAS number of Mild aconitate is 8006-38-0.
What is the molecular formula of Mild aconitate?
The molecular formula of Mild aconitate is C34H47NO11.
What is the molecular weight of Mild aconitate?
The molecular weight of Mild aconitate is 645.31 g/mol.
Where can I buy Mild aconitate?
You can request a quote for Mild aconitate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Mild aconitate?
Yes, KEHONG BIO provides custom synthesis services for Mild aconitate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.