3alpha,7alpha,12alpha-Trihydroxycoprostanic acid

Base Information

• Chemical Name: 3alpha,7alpha,12alpha-Trihydroxycoprostanic acid
• CAS No.: 863-39-8
• Molecular Formula: C28H48 O5
• Molecular Weight: 464.68
• DSSTox Substance ID: DTXSID801186225
• Wikidata: Q27161941
• Mol file: 863-39-8.mol

Synonyms:3 alpha,7 alpha,12 alpha-trihydroxy-5 beta-cholestanoic acid;3 alpha,7 alpha,12 alpha-trihydroxycoprostanic acid;3,7,12-trihydroxycoprostanic acid;5-THCA

Chemical Property of 3alpha,7alpha,12alpha-Trihydroxycoprostanic acid

Chemical Property:

• Vapor Pressure: 4.43E-17mmHg at 25°C
• Boiling Point: 603.5°C at 760 mmHg
• PKA: 4.27±0.70(Predicted)
• Flash Point: 332.8°C
• PSA: 97.99000
• Density: 1.141g/cm³
• LogP: 4.86500
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 464.35017463
• Heavy Atom Count: 33
• Complexity: 738

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4(C3(CCC(C4)O)C)C(=O)O)O)O)C
• Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@]4([C@@]3(CC[C@H](C4)O)C)C(=O)O)O)O)C