Spegatrine
TL;DR: Spegatrine (CAS 47326-53-4) is a chemical compound with molecular formula C20H25N2O2+ and molecular weight 325.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,13R,14S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
Also Known As: Spegatrine
| Molecular Formula | C20H25N2O2+ |
|---|---|
| Molecular Weight | 325.19 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 56.3 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 325.1916 |
| Heavy Atoms | 24 |
| Complexity | 564.0 |
Chemical Identifiers
| CAS Number | 47326-53-4 |
|---|---|
| SMILES | CC=C1C[N+]2([C@H]3C[C@H]1[C@H](C2CC4=C3NC5=C4C=C(C=C5)O)CO)C |
| InChIKey | DOTYYDUNWITJSJ-SPUYUWFUSA-O |
Product Overview
Spegatrine (CAS 47326-53-4), with molecular formula C20H25N2O2+ and molecular weight 325.19 g/mol. IUPAC: (1S,13R,14S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol.
Chemical Property Profile of Spegatrine
Property Insights of Spegatrine
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Spegatrine. With a topological polar surface area (TPSA) of 56.3 Ų, Spegatrine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Spegatrine has 3 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Spegatrine?
The CAS number of Spegatrine is 47326-53-4.
What is the molecular formula of Spegatrine?
The molecular formula of Spegatrine is C20H25N2O2+.
What is the molecular weight of Spegatrine?
The molecular weight of Spegatrine is 325.19 g/mol.
Where can I buy Spegatrine?
You can request a quote for Spegatrine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Spegatrine?
Yes, KEHONG BIO provides custom synthesis services for Spegatrine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.