CID 129627272

Base Information

• Chemical Name: CID 129627272
• CAS No.: 1260616-95-2
• Molecular Formula: C31H40N2O10
• Molecular Weight: 600.7
• Mol file: 1260616-95-2.mol

Synonyms:1260616-95-2;(3S,6S)-6-[2-[[(2S)-2-Benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;Alvimopan Acyl-?-D-glucuronide

Chemical Property of CID 129627272

Chemical Property:

• PKA: 2.67±0.70(Predicted)
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 11
• Exact Mass: 600.26829548
• Heavy Atom Count: 43
• Complexity: 961

Purity/Quality:

99% ^*data from raw suppliers

AlvimopanAcyl-β-D-glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)NCC(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O
• Isomeric SMILES: C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)O[C@H]4C(C([C@@H](C(O4)C(=O)O)O)O)O
• Uses: A glucuronide metabolite of Alvimopan (A575800).