1,24,25-Trihydroxyergocalciferol

Base Information

• Chemical Name: 1,24,25-Trihydroxyergocalciferol
• CAS No.: 100496-04-6
• Molecular Formula: C28H44 O4
• Molecular Weight: 0
• NCI Thesaurus Code: C129013
• Metabolomics Workbench ID: 35535
• Mol file: 100496-04-6.mol

Synonyms:1,24,25-trihydroxyergocalciferol;1,24,25-trihydroxyvitamin D2

Chemical Property of 1,24,25-Trihydroxyergocalciferol

Chemical Property:

• Vapor Pressure: 9.88E-18mmHg at 25°C
• Boiling Point: 615.7°Cat760mmHg
• Flash Point: 260.1°C
• PSA: 80.92000
• Density: 1.11g/cm³
• LogP: 4.84160
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 444.32395988
• Heavy Atom Count: 32
• Complexity: 806

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C=CC(C)(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
• Isomeric SMILES: C[C@H](/C=C/[C@](C)(C(C)(C)O)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