(6R)-6-[(1R,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol

Base Information

• Chemical Name: (6R)-6-[(1R,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol
• CAS No.: 77733-16-5
• Molecular Formula: C27H44 O3
• Molecular Weight: 416.64
• Metabolomics Workbench ID: 39008
• Mol file: 77733-16-5.mol

Synonyms:23,25-dihydroxycholecalciferol;23,25-dihydroxyvitamin D3;23,25-dihydroxyvitamin D3, (3beta,5Z,7E,23R)-isomer;23,25-dihydroxyvitamin D3, (3beta,5Z,7E,23S)-isomer;23s, 25 dihydroxyvitamin D;23S,25-dihydroxyvitamin D3

Chemical Property of (6R)-6-[(1R,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol

Chemical Property:

• Vapor Pressure: 1.07E-15mmHg at 25°C
• Boiling Point: 576.6°C at 760 mmHg
• PKA: 14.74±0.20(Predicted)
• Flash Point: 244.3°C
• PSA: 60.69000
• Density: 1.06g/cm³
• LogP: 5.70470
• XLogP3: 5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 416.32904526
• Heavy Atom Count: 30
• Complexity: 688

Purity/Quality:

97% ^*data from raw suppliers

23,25-DihydroxyVitaminD3 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(CC(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
• Isomeric SMILES: C[C@H](CC(CC(C)(C)O)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C