Simmondsin
[CAS# 51771-52-9]

Identification

• Name: Simmondsin
• Synonyms: (2Z)-2-[(2S,3R,4S,6R)-2-Hydroxy-3,4-Dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Cyclohexylidene]Acetonitrile; (2Z)-2-[(2S,3R,4S,6R)-2-Hydroxy-3,4-Dimethoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]Cyclohexylidene]Acetonitrile; (2Z)-2-[(2S,3R,4S,6R)-2-Hydroxy-3,4-Dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Cyclohexylidene]Acetonitrile
• Molecular Formula: C₁₆H₂₅NO₉
• Molecular Weight: 375.37
• CAS Registry Number: 51771-52-9
• SMILES: [C@H]2(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)\C([C@H](O)[C@@H](OC)[C@@H](OC)C2)=C/C#N
• 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
• InChIKey: KURSRHBVYUACKS-XGYNEUJOSA-N