蝦夷乌头碱
TL;DR: 蝦夷乌头碱 (CAS 16298-90-1) is a chemical compound with molecular formula C35H49NO12 and molecular weight 675.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
蝦夷乌头碱
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-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] 4-methoxybenzoate
Also Known As: JESACONITINE, Diesaconitine, 4-21-00-02903 (Beilstein Handbook Reference), [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-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] 4-methoxybenzoate, Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(4-methoxybenzoate), (1.alpha.,3.alpha.,6.alpha.,14.alpha.,15.alpha.,16.beta.)-
| Molecular Formula | C35H49NO12 |
|---|---|
| Molecular Weight | 675.33 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 163.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Exact Mass | 675.3255 |
| Heavy Atoms | 48 |
| Complexity | 1260.0 |
Chemical Identifiers
| CAS Number | 16298-90-1 |
|---|---|
| SMILES | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC |
| InChIKey | MGTJNQWIXFSPLC-HQARQGIISA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
蝦夷乌头碱 (CAS 16298-90-1), with molecular formula C35H49NO12 and molecular weight 675.33 g/mol. IUPAC: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-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] 4-methoxybenzoate.
Chemical Property Profile of 蝦夷乌头碱
Property Insights of 蝦夷乌头碱
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 蝦夷乌头碱. The TPSA of 163.0 Ų indicates high polarity, suggesting 蝦夷乌头碱 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 蝦夷乌头碱 has 3 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 蝦夷乌头碱?
The CAS number of 蝦夷乌头碱 is 16298-90-1.
What is the molecular formula of 蝦夷乌头碱?
The molecular formula of 蝦夷乌头碱 is C35H49NO12.
What is the molecular weight of 蝦夷乌头碱?
The molecular weight of 蝦夷乌头碱 is 675.33 g/mol.
Where can I buy 蝦夷乌头碱?
You can request a quote for 蝦夷乌头碱 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 蝦夷乌头碱?
Yes, KEHONG BIO provides custom synthesis services for 蝦夷乌头碱 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.