(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Base Information

• Chemical Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• CAS No.: 104870-37-3
• Molecular Formula: C28H44 O4
• Molecular Weight: 444.64656
• Metabolomics Workbench ID: 35537
• ChEMBL ID: CHEMBL55940
• Mol file: 104870-37-3.mol

Synonyms:1,25,28-trihydroxyvitamin D 2

Chemical Property of (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Chemical Property:

• Vapor Pressure: 5.19E-18mmHg at 25°C
• Boiling Point: 620.8°Cat760mmHg
• Flash Point: 262.6°C
• PSA: 80.92000
• Density: 1.11g/cm³
• LogP: 4.69910
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 444.32395988
• Heavy Atom Count: 32
• Complexity: 776

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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