(5Z,7E,22E)-(1S,3R)-26,27-dimethyl-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol

Base Information

• Chemical Name: (5Z,7E,22E)-(1S,3R)-26,27-dimethyl-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol
• CAS No.: 134508-36-4
• Molecular Formula: C29H46 O3
• Molecular Weight: 442.67
• Metabolomics Workbench ID: 35949
• Mol file: 134508-36-4.mol

Synonyms:1,25-DDE-D3;1,25-dihydroxy-26,27-dihomo-22-ene-cholecalciferol;1,25-dihydroxy-26,27-dihomo-22-ene-vitamin D3

Chemical Property of (5Z,7E,22E)-(1S,3R)-26,27-dimethyl-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol

Chemical Property:

• Vapor Pressure: 1.72E-16mmHg at 25°C
• Boiling Point: 592.2°Cat760mmHg
• Flash Point: 246.5°C
• PSA: 60.69000
• Density: 1.06g/cm³
• LogP: 6.26090
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 442.34469533
• Heavy Atom Count: 32
• Complexity: 756

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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