Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate
TL;DR: Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate (CAS 13285-84-2) is a chemical compound with molecular formula C15H19N3O9 and molecular weight 385.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3R,4S,11S,12R)-2-acetyloxy-7-amino-4,12-dihydroxy-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-2-yl]methyl acetate
Also Known As: Diacetylanhydrotetrodotoxin, 6,11-Diacetylanhydrotetrodotoxin, Epitetrodotoxin, anhydro-, diacetate, Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate, Tetrodotoxin, 4,9-dideoxy-4,9-epoxy-, 6,11-diacetate, (4-beta,9-beta)-
| Molecular Formula | C15H19N3O9 |
|---|---|
| Molecular Weight | 385.11 g/mol |
| LogP | -3.8 |
| Topological Polar Surface Area | 171.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 385.11212 |
| Heavy Atoms | 27 |
| Complexity | 776.0 |
Chemical Identifiers
| CAS Number | 13285-84-2 |
|---|---|
| SMILES | CC(=O)OC[C@]1([C@H]2[C@H](C34[C@H]5[C@](O2)(OC1C3C(O5)N=C(N4)N)O)O)OC(=O)C |
| InChIKey | WNFMBRACPHYMJX-JAIQPURXSA-N |
Product Overview
Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate (CAS 13285-84-2), with molecular formula C15H19N3O9 and molecular weight 385.11 g/mol. IUPAC: [(2S,3R,4S,11S,12R)-2-acetyloxy-7-amino-4,12-dihydroxy-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-2-yl]methyl acetate.
Chemical Property Profile of Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate
Property Insights of Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate
The XLogP value of -3.8 indicates that Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 171.0 Ų indicates high polarity, suggesting Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate has 4 hydrogen bond donor(s) and 10 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 Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate?
The CAS number of Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate is 13285-84-2.
What is the molecular formula of Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate?
The molecular formula of Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate is C15H19N3O9.
What is the molecular weight of Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate?
The molecular weight of Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate is 385.11 g/mol.
Where can I buy Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate?
You can request a quote for Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate?
Yes, KEHONG BIO provides custom synthesis services for Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.