Analyte Name

17beta-Acetyl-estradiol-d3 3-(Tri-O-acetyl-beta-D-glucuronic Acid Methyl Ester)

Molecular Formula

C33H39D3O12

Molecular Weight

633.7

Accurate Mass

633.29

SMILES

[H][C@@]12CCC3=CC(O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C(OC)=O)O4)=CC=C3[C@@H]1([H])CC[C@]5(C)[C@@H]([2H])(OC(C)=O)C([2H])([2H])C[C@@H]25[H]

InChI

InChI=1S/C33H42O12/c1-16(34)40-26-12-11-25-24-9-7-20-15-21(8-10-22(20)23(24)13-14-33(25,26)5)44-32-30(43-19(4)37)28(42-18(3)36)27(41-17(2)35)29(45-32)31(38)39-6/h8,10,15,23-30,32H,7,9,11-14H2,1-6H3/t23-,24-,25+,26+,27+,28+,29+,30-,32-,33+/m1/s1/i12D2,26D

IUPAC

(2S,3R,4S,5S,6S)-2-(((8R,9S,13S,14S,17S)-17-acetoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl-16,16,17-d3)oxy)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

Unlabelled CAS Number

59495-70-4

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat