Diacetylindaconitine
TL;DR: Diacetylindaconitine (CAS 82144-74-9) is a chemical compound with molecular formula C38H51NO12 and molecular weight 713.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R,5S,6S,8R,10R,17S)-5,8,14-triacetyloxy-11-ethyl-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: Diacetylindaconitine, Ludaconitine triacetate, Indaconitine diacetate, Indaconitine, diacetyl-, Ludaconitine 3,8,13-triacetate
| Molecular Formula | C38H51NO12 |
|---|---|
| Molecular Weight | 713.34 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 145.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 15 |
| Exact Mass | 713.3411 |
| Heavy Atoms | 51 |
| Complexity | 1400.0 |
Chemical Identifiers
| CAS Number | 82144-74-9 |
|---|---|
| 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)OC)OC(=O)C)C(CC2OC(=O)C)OC)OC)COC |
| InChIKey | BAKRCOYPPGTZGG-UIURPDEHSA-N |
Product Overview
Diacetylindaconitine (CAS 82144-74-9), with molecular formula C38H51NO12 and molecular weight 713.34 g/mol. IUPAC: [(2R,3R,5S,6S,8R,10R,17S)-5,8,14-triacetyloxy-11-ethyl-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 Diacetylindaconitine
Property Insights of Diacetylindaconitine
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diacetylindaconitine. The TPSA of 145.0 Ų indicates high polarity, suggesting Diacetylindaconitine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Diacetylindaconitine has 0 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Diacetylindaconitine?
The CAS number of Diacetylindaconitine is 82144-74-9.
What is the molecular formula of Diacetylindaconitine?
The molecular formula of Diacetylindaconitine is C38H51NO12.
What is the molecular weight of Diacetylindaconitine?
The molecular weight of Diacetylindaconitine is 713.34 g/mol.
Where can I buy Diacetylindaconitine?
You can request a quote for Diacetylindaconitine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diacetylindaconitine?
Yes, KEHONG BIO provides custom synthesis services for Diacetylindaconitine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.