Analyte Name

(5E)-Calcipotriene-d4

Molecular Formula

C27 D4 H36 O3

Molecular Weight

416.629

Accurate Mass

416.323

SMILES

[2H]C1([2H])C([C@H](O)\C=C\[C@@H](C)[C@H]2CC[C@H]3\C(=C\C=C\4/C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C)C1([2H])[2H]

InChI

InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10+/t17-,22-,23-,24+,25-,26+,27-/m1/s1/i8D2,9D2

IUPAC

(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-(2,2,3,3-tetradeuteriocyclopropyl)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat