25-Fluorocholecalciferol
Basic information
- CAS
63819-58-9- Standard SMILES
C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)F)CC[C@@H]12- InChIKey
YLVZXKUOEBIAHY-UEGFJKGBSA-N- Molecular formula
- C27H43FO
- Average molar mass
- 402.6 g/mol
- Monoisotopic mass
- 402.32979415
Names & identifiers
- Preferred name
- 25-Fluorocholecalciferol
- IUPAC
- (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Names & synonyms
63819-58-925-Fluorocholecalciferol9,10-Secocholesta-5,7,10(19)-trien-3-ol, 25-fluoro-, (3beta,5Z,7E)-RefChem:89878(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-olCalcifediol Impurity 6
Database identifiers
- CAS
63819-58-9- PubChem CID
- 6443589
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 657
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