API0231520
Cholecalciferol
Cholecalciferol is vitamin D3.
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CAS No.
67-97-0
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Synonyms
Vitamin D3; cholecalciferol; 67-97-0
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CHEMBL ID
CHEMBL1042
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Molecule Type
Small molecule
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Compound CID
5280795
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Molecular Weight (g/mol)
384.6
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Molecular Formula
C27H44O
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InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
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InChIKey
QYSXJUFSXHHAJI-YRZJJWOYSA-N
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SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
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IUPAC Name
(1S,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]-4-methylidenecyclohexan-1-ol
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Exact Mass (Da)
384.339216023
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Monoisotopic Mass (Da)
384.339216023
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