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Calcifediol

Calcifediol

API0231519

Calcifediol

Calcifediol is a vitamin D analog.

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  • CAS No.

    19356-17-3

  • Synonyms

    Calcifediol; Calcidiol; 25-hydroxyvitamin D3

  • CHEMBL ID

    CHEMBL1040

  • Molecule Type

    Small molecule

  • Compound CID

    5283731

  • Molecular Weight (g/mol)

    400.6

  • Molecular Formula

    C27H44O2

  • InChI

    InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

  • InChIKey

    JWUBBDSIWDLEOM-DTOXIADCSA-N

  • SMILES

    C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

  • IUPAC Name

    (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

  • Exact Mass (Da)

    400.334130642

  • Monoisotopic Mass (Da)

    400.334130642

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