11-Deoxytetrodotoxin
TL;DR: 11-Deoxytetrodotoxin (CAS 113564-23-1) is a chemical compound with molecular formula C11H17N3O7 and molecular weight 303.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,5S,6R,7R,9S,11S,13S,14S)-3-amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
Also Known As: 11-Deoxytetrodotoxin, 4-epi-11-Deoxytetrodotoxin, 4-epi-11-Deoxy-tetrodotoxin, Tetrodoxin, 11-deoxy-, (4beta)-, (1R,5S,6R,7R,9S,11S,13S,14S)-3-amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
| Molecular Formula | C11H17N3O7 |
|---|---|
| Molecular Weight | 303.11 g/mol |
| LogP | -4.9 |
| Topological Polar Surface Area | 170.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 0 |
| Exact Mass | 303.10666 |
| Heavy Atoms | 21 |
| Complexity | 546.0 |
Chemical Identifiers
| CAS Number | 113564-23-1 |
|---|---|
| SMILES | C[C@@]1([C@H]2[C@@H]3[C@@H](N=C(N[C@]34[C@@H]([C@](O2)(O[C@H]1C4O)O)O)N)O)O |
| InChIKey | XXUFXWUHBMGUMY-FDOMXQSUSA-N |
Product Overview
11-Deoxytetrodotoxin (CAS 113564-23-1), with molecular formula C11H17N3O7 and molecular weight 303.11 g/mol. IUPAC: (1R,5S,6R,7R,9S,11S,13S,14S)-3-amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol.
Chemical Property Profile of 11-Deoxytetrodotoxin
Property Insights of 11-Deoxytetrodotoxin
The XLogP value of -4.9 indicates that 11-Deoxytetrodotoxin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 170.0 Ų indicates high polarity, suggesting 11-Deoxytetrodotoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 11-Deoxytetrodotoxin has 7 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 11-Deoxytetrodotoxin?
The CAS number of 11-Deoxytetrodotoxin is 113564-23-1.
What is the molecular formula of 11-Deoxytetrodotoxin?
The molecular formula of 11-Deoxytetrodotoxin is C11H17N3O7.
What is the molecular weight of 11-Deoxytetrodotoxin?
The molecular weight of 11-Deoxytetrodotoxin is 303.11 g/mol.
Where can I buy 11-Deoxytetrodotoxin?
You can request a quote for 11-Deoxytetrodotoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 11-Deoxytetrodotoxin?
Yes, KEHONG BIO provides custom synthesis services for 11-Deoxytetrodotoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.