Triacetoxycholic acid

Base Information

• Chemical Name: Triacetoxycholic acid
• CAS No.: 52840-09-2
• Molecular Formula: C₃₀H₄₆O₈
• Molecular Weight: 534.69
• UNII: JFJ4AC471J
• ChEMBL ID: CHEMBL3589007
• Nikkaji Number: J1.252.253C
• Wikidata: Q27896239
• Mol file: 52840-09-2.mol

Synonyms:3,7,12-triacetoxycholanic acid;3alpha,7alpha,12alpha-triacetoxy-5beta-cholanic acid

Chemical Property of Triacetoxycholic acid

Chemical Property:

• XLogP3: 5.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 534.31926842
• Heavy Atom Count: 38
• Complexity: 947

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)OC(=O)C)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)OC(=O)C)C