Analyte Name

Estetrol Hydrate

CAS Number

2055649-81-3

Molecular Formula

C18H24O4.H2O

Molecular Weight

322.4

Accurate Mass

322.18

SMILES

C[C@@]12[C@]([C@H]([C@H]([C@@H]2O)O)O)([H])[C@@]3([H])[C@@](CC1)([H])C4=CC=C(O)C=C4CC3.O

InChI

InChI=1S/C18H24O4.H2O/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22;/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3;1H2/t12-,13-,14-,15-,16-,17+,18+;/m1./s1

IUPAC

(8R,9S,13S,14S,15R,16R,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,15,16,17-tetraol hydrate

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat