(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

Base Information

• Chemical Name: (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
• CAS No.: 87913-21-1
• Molecular Formula: C11H17N2O11PS
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID20868987
• Wikipedia: Tagetitoxin
• Mol file: 87913-21-1.mol

Synonyms:tagetitoxin

Chemical Property of (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

Chemical Property:

• Vapor Pressure: 2.99E-31mmHg at 25°C
• Boiling Point: 821.2°C at 760 mmHg
• Flash Point: 450.4°C
• PSA: 264.04000
• Density: 1.87g/cm³
• LogP: -1.73320
• XLogP3: -6.9
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 416.02906753
• Heavy Atom Count: 26
• Complexity: 685

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC1C(C(C2(CSC(C1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N
• Isomeric 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