05G7L63Ogq

Base Information

• Chemical Name: 05G7L63Ogq
• CAS No.: 819802-34-1
• Molecular Formula: C27H31NO11S
• Molecular Weight: 577.60014
• Hs Code.: 9999999999
• UNII: 05G7L63OGQ
• Mol file: 819802-34-1.mol

Synonyms:05G7L63OGQ;UNII-05G7L63OGQ;3-Demethyl Thiocolchicine 3-O-?-D-Glucuronide;819802-34-1;(7S)-7-(Acetylamino)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-3-yl beta-D-glucopyranosiduronic acid;beta-D-Glucopyranosiduronic acid, (7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-3-yl;SCHEMBL2885329;CS-T-51876;(7S)-7-(ACETYLAMINO)-5,6,7,9-TETRAHYDRO-1,2-DIMETHOXY-10-(METHYLTHIO)-9-OXOBENZO(A)HEPTALEN-3-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID;.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (7S)-7-(ACETYLAMINO)-5,6,7,9-TETRAHYDRO-1,2-DIMETHOXY-10-(METHYLTHIO)-9-OXOBENZO(A)HEPTALEN-3-YL

Chemical Property of 05G7L63Ogq

Chemical Property:

• Melting Point: >234°C (dec.)
• Boiling Point: 972.4±65.0 °C(Predicted)
• PKA: 2.76±0.70(Predicted)
• PSA: 206.38000
• Density: 1.51±0.1 g/cm3(Predicted)
• LogP: 1.23820
• Storage Temp.: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 577.16178198
• Heavy Atom Count: 40
• Complexity: 1090

Purity/Quality:

97% ^*data from raw suppliers

3-Desmethylthiocolchicine-3-O-D-glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O
• Isomeric SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
• Uses: The major metabolite of Thiocolchicoside (TCC), a muscle relaxant drug.