Analyte Name

3b-Hydroxy Tibolone-D4

Molecular Formula

C21H26D4O2

Molecular Weight

318.49

Accurate Mass

318.25

SMILES

O[C@H]1C([2H])([2H])CC2=C(C[C@@H](C)[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@]4(C#C)O)C1([2H])[2H]

InChI

InChI=1S/C21H30O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22-23H,5-12H2,2-3H3/t13?,15-,17+,18-,19+,20?,21-/m0/s1/i5D2,12D2

IUPAC

(3S,7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,2,4,4-d4-3,17-diol

Unlabelled CAS Number

100239-45-0

SIL Type

Deuterium

Country of Origin

CANADA

Product Format

Neat