乌头碱
TL;DR: 乌头碱 (CAS 302-27-2) 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.
乌头碱
[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: aconitine, Aconitinum, Aconitysat, Aconitane, Aconitin
| 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 | 302-27-2 |
|---|---|
| SMILES | CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC |
| InChIKey | XFSBVAOIAHNAPC-UHFFFAOYSA-N |
Product Overview
乌头碱 (CAS 302-27-2), with molecular formula C34H47NO11 and molecular weight 645.31 g/mol. IUPAC: [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 乌头碱
Property Insights of 乌头碱
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 乌头碱. The TPSA of 153.0 Ų indicates high polarity, suggesting 乌头碱 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 乌头碱 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 乌头碱?
The CAS number of 乌头碱 is 302-27-2.
What is the molecular formula of 乌头碱?
The molecular formula of 乌头碱 is C34H47NO11.
What is the molecular weight of 乌头碱?
The molecular weight of 乌头碱 is 645.31 g/mol.
Where can I buy 乌头碱?
You can request a quote for 乌头碱 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乌头碱?
Yes, KEHONG BIO provides custom synthesis services for 乌头碱 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.