Analyte Name

2,4-Dibromo-beta-D-Glucopyranosiduronic Acid Estrane Derivative

CAS Number

79258-13-2

Molecular Formula

C32 H38 Br2 O11

Molecular Weight

758.446

Accurate Mass

756.078

SMILES

COC(=O)[C@H]1C[C@@H](OC2C[C@H]3[C@@H]4CCc5c(Br)c(O)c(Br)cc5[C@H]4CC[C@]3(C)C2=O)C(OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C

InChI

InChI=1S/C32H38Br2O11/c1-13(35)42-27-20(31(40)41-5)11-23(28(43-14(2)36)29(27)44-15(3)37)45-24-12-21-17-6-7-18-19(10-22(33)26(38)25(18)34)16(17)8-9-32(21,4)30(24)39/h10,16-17,20-21,23-24,27-29,38H,6-9,11-12H2,1-5H3/t16-,17+,20-,21-,23+,24?,27+,28?,29-,32-/m0/s1

IUPAC

methyl (1S,2R,3S,5R)-2,3,4-triacetyloxy-5-[[(8R,9S,13S,14S)-2,4-dibromo-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]cyclohexane-1-carboxylate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat