(5Z,7E,22E)-(1S,3R)-24a,24b,24c-trihomo-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol

Base Information

• Chemical Name: (5Z,7E,22E)-(1S,3R)-24a,24b,24c-trihomo-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol
• CAS No.: 123963-52-0
• Molecular Formula: C30H48 O3
• Molecular Weight: 456.7
• Metabolomics Workbench ID: 36001
• Mol file: 123963-52-0.mol

Synonyms:1,25-dihydroxy-24-trihomo-22-ene-cholecalciferol;1,25-dihydroxy-24-trihomo-22-ene-vitamin D3;1,25-DTE-D3

Chemical Property of (5Z,7E,22E)-(1S,3R)-24a,24b,24c-trihomo-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol

Chemical Property:

• Vapor Pressure: 1.01E-16mmHg at 25°C
• Boiling Point: 596.6°C at 760 mmHg
• Flash Point: 245.3°C
• PSA: 60.69000
• Density: 1.05g/cm³
• LogP: 6.65100
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 456.36034539
• Heavy Atom Count: 33
• Complexity: 773

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=CCCCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
• Isomeric SMILES: C[C@H](/C=C/CCCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C