N-(1,3,7,12-Tetrahydroxycholan-24-oyl)-2-aminopropionic acid

Base Information

• Chemical Name: N-(1,3,7,12-Tetrahydroxycholan-24-oyl)-2-aminopropionic acid
• CAS No.: 145644-16-2
• Molecular Formula: C27H45 N O7
• Molecular Weight: 495.65
• DSSTox Substance ID: DTXSID10932666
• Mol file: 145644-16-2.mol

Synonyms:CA-1beta-ol-APA;N-(1,3,7,12-tetrahydroxycholan-24-oyl)-2-aminopropionic acid;N-(1-hydroxycholyl)-2-aminopropionic acid

Chemical Property of N-(1,3,7,12-Tetrahydroxycholan-24-oyl)-2-aminopropionic acid

Chemical Property:

• Vapor Pressure: 1.29E-24mmHg at 25°C
• Boiling Point: 730.2°Cat760mmHg
• Flash Point: 395.4°C
• PSA: 0.00000
• Density: 1.246g/cm³
• LogP: 0.00000
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 495.31960277
• Heavy Atom Count: 35
• Complexity: 821

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: CC(CCC(=O)NC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(C(CC(C4)O)O)C)O)O)C
• Isomeric SMILES: C[C@H](CCC(=O)N[C@@H](C)C(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)O)C

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