3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid

Base Information

• Chemical Name: 3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid
• CAS No.: 3615-35-8
• DSSTox Substance ID: DTXSID201248023
• Nikkaji Number: J617.496E
• Metabolomics Workbench ID: 36434
• Mol file: 3615-35-8.mol

Synonyms:3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid;SCHEMBL8041726;CHEBI:173165;DTXSID201248023;LMST04010193;3beta-Hydroxy-7,12-dioxocholanic acid;(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(3beta,5beta)-3-Hydroxy-7,12-dioxocholan-24-oic acid;3615-35-8

Chemical Property of 3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid

Chemical Property:

• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 404.25627424
• Heavy Atom Count: 29
• Complexity: 716

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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