Tagetitoxin
TL;DR: Tagetitoxin (CAS 87913-21-1) is a chemical compound with molecular formula C11H17N2O11PS and molecular weight 416.02905 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(1S,4R,5S,6R,7R,8R)-6-acetyloxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid
Also Known As: Tagetitoxin, (1S,4R,5S,6R,7R,8R)-6-Acetyloxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid, (1S,2R,5S,6R,7R,8R)-8-acetyloxy-7-amino-2-carbamoyl-2-hydroxy-6-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-5-carboxylic acid, (1S,4R,5S,6R,7R,8R)-6-(Acetyloxy)-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid, 5-Amino-3,7-anhydro-7-C-carboxy-5-deoxy-8-thio-L-glycero-beta-L-gluco-2-octulooctanosonamide 4-acetate 6-(dihydrogen phosphate)
Technical Specifications
| Molecular Formula | C11H17N2O11PS |
| Molecular Weight | 416.02905 g/mol |
| XLogP | -6.9 |
| Topological Polar Surface Area (TPSA) | 254.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 6 |
| Exact Mass | 416.02905 Da |
| Heavy Atoms | 26 |
| Complexity | 685.0 |
| SMILES | CC(=O)O[C@@H]1[C@H]([C@H]([C@@]2(CS[C@]([C@H]1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N |
| InChIKey | UVAAUIDYGIWLMB-ZXPAPMLESA-N |
Chemical Property Profile of Tagetitoxin
Property Insights of Tagetitoxin
The XLogP value of -6.9 indicates that Tagetitoxin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 254.0 Ų indicates high polarity, suggesting Tagetitoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Tagetitoxin has 6 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Tagetitoxin?
The CAS number of Tagetitoxin is 87913-21-1.
What is the molecular formula of Tagetitoxin?
The molecular formula of Tagetitoxin is C11H17N2O11PS.
What is the molecular weight of Tagetitoxin?
The molecular weight of Tagetitoxin is 416.02905 g/mol.
Where can I buy Tagetitoxin?
You can request a quote for Tagetitoxin directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Tagetitoxin?
Yes, CoreyChem provides custom synthesis services for Tagetitoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.