4-[4-Oxo-7-[(2,3,4-tri-O-acetyl-6-methyl-Beta-D-glucopyranuronosyl)oxy]-4H-1-benzopyran-3-yl]phenyl Beta-D-Glucopyranosiduronic Acid Methyl Ester Triacetate

Analyte Name

4-[4-Oxo-7-[(2,3,4-tri-O-acetyl-6-methyl-beta-D-glucopyranuronosyl)oxy]-4H-1-benzopyran-3-yl]phenyl beta-D-Glucopyranosiduronic Acid Methyl Ester Triacetate

CAS Number

335591-29-2

Molecular Formula

C₄₁H₄₂O₂₂

Molecular Weight

886.76

Accurate Mass

889.22

SMILES

CC(O[C@H]([C@H]([C@@H]([C@H](O1)C(OC)=O)OC(C)=O)OC(C)=O)[C@@H]1OC2=CC=C(C(C(C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(OC)=O)OC(C)=O)OC(C)=O)OC(C)=O)=CO5)=O)C5=C2)=O

InChI

InChI=1S/C41H42O22/c1-17(42)54-30-32(56-19(3)44)36(58-21(5)46)40(62-34(30)38(49)51-7)60-24-11-9-23(10-12-24)27-16-53-28-15-25(13-14-26(28)29(27)48)61-41-37(59-22(6)47)33(57-20(4)45)31(55-18(2)43)35(63-41)39(50)52-8/h9-16,30-37,40-41H,1-8H3/t30-,31-,32-,33-,34-,35-,36+,37+,40+,41+/m0/s1

IUPAC

(2S,3S,4S,5R,6S)-2-(methoxycarbonyl)-6-((4-oxo-3-(4-(((2S,3R,4S,5S,6S)-3,4,5-triacetoxy-6-(methoxycarbonyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat