Analyte Name

1-Keto-7,8-epoxy-vitamin D3

CAS Number

2227309-94-4

Molecular Formula

C27 H42 O3

Molecular Weight

414.621

Accurate Mass

414.313

SMILES

CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]23O[C@@H]3\C=C/4\C[C@@H](O)CC(=O)C4=C

InChI

InChI=1S/C27H42O3/c1-17(2)8-6-9-18(3)22-10-11-24-26(22,5)12-7-13-27(24)25(30-27)15-20-14-21(28)16-23(29)19(20)4/h15,17-18,21-22,24-25,28H,4,6-14,16H2,1-3,5H3/b20-15-/t18-,21-,22-,24-,25-,26-,27-/m1/s1

IUPAC

(3Z,5R)-3-[[(1R,2'R,3aR,4R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]spiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxirane]-2'-yl]methylidene]-5-hydroxy-2-methylidenecyclohexan-1-one

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat