2-(1-Methylethylidene) (17Beta)-17-(Benzoyloxy)-4-oxaestr-5(10)-en-3-one-13C2

Analyte Name

2-(1-Methylethylidene) (17beta)-17-(Benzoyloxy)-4-oxaestr-5(10)-en-3-one-13C2

Molecular Formula

C24¹³C2H30O5

Molecular Weight

424.5

Accurate Mass

424.22

SMILES

C[C@]12CC[C@@]3([H])[C@@]([C@]1([H])CC[C@@H]2OC(C4=CC=CC=C4)=O)([H])CCC5=C3C/C(C(O5)=O)=[13C](O)/[13CH3]

InChI

InChI=1S/C26H30O5/c1-15(27)19-14-20-17-12-13-26(2)21(18(17)8-10-22(20)30-25(19)29)9-11-23(26)31-24(28)16-6-4-3-5-7-16/h3-7,17-18,21,23,27H,8-14H2,1-2H3/b19-15+/t17-,18+,21-,23-,26-/m0/s1/i1+1,15+1

IUPAC

(4bS,6aS,7S,9aS,9bS,E)-3-(1-hydroxyethylidene-1,2-13C2)-6a-methyl-2-oxo-2,3,4,4b,5,6,6a,7,8,9,9a,9b,10,11-tetradecahydroindeno[5,4-f]chromen-7-yl benzoate

Unlabelled CAS Number

1803005-09-5

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat