毒乌头碱
TL;DR: 毒乌头碱 (CAS 6078-26-8) is a chemical compound with molecular formula C36H51NO11 and molecular weight 673.35 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
毒乌头碱
[(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
Also Known As: Bikhaconitine, Acetylveratroylbikhaconine, [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate, Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(3,4-dimethoxybenzoate), (1alpha,6alpha,14alpha,16beta)-, (1-alpha,6-alpha,14-alpha,16-beta)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,13,14-triol 8-acetate 14-(3,4-dimethoxybenzoate)
| Molecular Formula | C36H51NO11 |
|---|---|
| Molecular Weight | 673.35 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 131.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Exact Mass | 673.3462 |
| Heavy Atoms | 48 |
| Complexity | 1250.0 |
Chemical Identifiers
| CAS Number | 6078-26-8 |
|---|---|
| SMILES | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC(=O)C)OC)OC)COC |
| InChIKey | CYIFGHJXUWZGSW-GRXCUHEDSA-N |
Product Overview
毒乌头碱 (CAS 6078-26-8), with molecular formula C36H51NO11 and molecular weight 673.35 g/mol. IUPAC: [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate.
Chemical Property Profile of 毒乌头碱
Property Insights of 毒乌头碱
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 毒乌头碱. The TPSA of 131.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 毒乌头碱. Following Lipinski's Rule of Five, 毒乌头碱 has 1 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 毒乌头碱?
The CAS number of 毒乌头碱 is 6078-26-8.
What is the molecular formula of 毒乌头碱?
The molecular formula of 毒乌头碱 is C36H51NO11.
What is the molecular weight of 毒乌头碱?
The molecular weight of 毒乌头碱 is 673.35 g/mol.
Where can I buy 毒乌头碱?
You can request a quote for 毒乌头碱 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 毒乌头碱?
Yes, KEHONG BIO provides custom synthesis services for 毒乌头碱 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.