Analyte Name

1alpha,25-Dihydroxy-23-oxovitamin D3

CAS Number

82095-23-6

Molecular Formula

C27H42O4

Molecular Weight

430.63

Accurate Mass

430.3083

SMILES

C[C@@]12[C@](CC[C@]2([H])[C@H](C)CC(CC(C)(O)C)=O)([H])/C(CCC1)=C/C=C3C([C@H](C[C@@H](C\3)O)O)=C

InChI

InChI=1S/C27H42O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21,23-25,28,30-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,23-,24+,25+,27-/m1/s1

IUPAC

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-heptan-4-one

Country of Origin

CANADA

Product Format

Neat