Simmondsin 2′-trans-ferulate

CAS Registry Number®

179466-18-3

CAS Name

Simmondsin 2′-trans-ferulate

Molecular Formula

C26H33NO12

Molecular Mass

551.54

Cite this Page

Simmondsin 2′-trans-ferulate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=179466-18-3 (retrieved 2024-11-22) (CAS RN: 179466-18-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5+,14-8+/t16-,18+,19-,21+,22-,23+,24+,25-,26-/m1/s1

InChIKey

InChIKey=GWXJMPVVJCHQIB-LJIURGGNSA-N

SMILES

O([C@H]1[C@H](OC(/C=C/C2=CC(OC)=C(O)C=C2)=O)[C@@H](O)[C@H](O)[C@@H](CO)O1)[C@H]3/C(=C\C#N)/[C@H](O)[C@@H](OC)[C@@H](OC)C3

Canonical SMILES

N#CC=C1C(O)C(OC)C(OC)CC1OC2OC(CO)C(O)C(O)C2OC(=O)C=CC3=CC=C(O)C(OC)=C3

Other Names for this Substance

  • Acetonitrile, 2-[(2S,3R,4S,6R)-2-hydroxy-6-[[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-3,4-dimethoxycyclohexylidene]-, (2Z)-
  • Acetonitrile, [2-hydroxy-6-[[2-O-[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-3,4-dimethoxycyclohexylidene]-, [2S-[1Z,2α,3β,4β,6β(E)]]-
  • Acetonitrile, [(2S,3R,4S,6R)-2-hydroxy-6-[[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-3,4-dimethoxycyclohexylidene]-, (2Z)-
  • (2Z)-2-[(2S,3R,4S,6R)-2-Hydroxy-6-[[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-3,4-dimethoxycyclohexylidene]acetonitrile
  • Simmondsin 2′-trans-ferulate

CAS INSIGHTSTM
Targeted protein degrader structure, illustration