Product Code

TRC-S485075

CAS Number

51771-52-9

Product Format

Neat

Molecular Formula

C16 H25 N O9

Molecular Weight

375.371

Product Categories

TRC

Product Type

Additive

Price and availability

48-hour USA dispatch time

Freight restricted.

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Product Information

Chemical Data

Analyte Name

Simmondsin

CAS Number

51771-52-9

Molecular Formula

C16 H25 N O9

Molecular Weight

375.371

Accurate Mass

375.153

SMILES

CO[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C#N)\[C@H](O)[C@H]1OC

InChI

InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1

IUPAC

(2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile

Product Data

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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