Analyte Name

(5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3Beta,25-diol

CAS Number

1233749-00-2

Molecular Formula

C27 H44 O2

Molecular Weight

400.637

Accurate Mass

400.334

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/C[C@@H](O)CCC3=C)\CCC[C@]12C

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

IUPAC

(1S,3E)-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

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

API Family

Calcifediol Monohydrate