5-Demethylsimmondsin

CAS Registry Number®

135105-75-8

CAS Name

5-Demethylsimmondsin

Molecular Formula

C15H23NO9

Molecular Mass

361.34

Cite this Page

5-Demethylsimmondsin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=135105-75-8 (retrieved 2024-11-22) (CAS RN: 135105-75-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C15H23NO9/c1-23-14-7(18)4-8(6(2-3-16)10(14)19)24-15-13(22)12(21)11(20)9(5-17)25-15/h2,7-15,17-22H,4-5H2,1H3/b6-2+/t7-,8+,9+,10-,11+,12-,13+,14-,15+/m0/s1

InChIKey

InChIKey=SDYUFOBSNZFKRM-YODNPNMUSA-N

SMILES

O([C@H]1/C(=C\C#N)/[C@H](O)[C@@H](OC)[C@@H](O)C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

Canonical SMILES

N#CC=C1C(O)C(OC)C(O)CC1OC2OC(CO)C(O)C(O)C2O

Other Names for this Substance

  • Acetonitrile, [(2S,3R,4S,5R)-6-(β-D-glucopyranosyloxy)-2,4-dihydroxy-3-methoxycyclohexylidene]-, (2Z)-
  • Acetonitrile, [6-(β-D-glucopyranosyloxy)-2,4-dihydroxy-3-methoxycyclohexylidene]-, [2S-(1Z,2α,3β,4β,6β)]-
  • 5-Demethylsimmondsin
  • 5-Desmethylsimmondsin

CAS INSIGHTSTM
Targeted protein degrader structure, illustration