1-Fluorovitamin D3
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
Also Known As: 1-Fluorovitamin D3|(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol|9,10-Secocholesta-5,7,10(19)-trien-3-ol, 1-fluoro-, (3alpha,5Z,7E)-
| Molecular Formula | C27H43FO |
|---|---|
| Molecular Weight | 402.3298 g/mol |
| LogP | 7.567 |
| Topological Polar Surface Area | 20.23 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 6 |
| Exact Mass | 402.3298 |
| Monoisotopic Mass | 402.3298 |
| Heavy Atoms | 29 |
| Complexity | 644.9232 |
Chemical Identifiers
| CAS Number | 69879-46-5 |
|---|---|
| SMILES | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CC(C3=C)F)O)C |
Product Overview
1-Fluorovitamin D3 (CAS 69879-46-5), with molecular formula C27H43FO and molecular weight 402.3298 g/mol. IUPAC: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol.
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