5-Demethylsimmondsin 2′-trans-ferulate

CAS Registry Number®

162290-38-2

CAS Name

5-Demethylsimmondsin 2′-trans-ferulate

Molecular Formula

C25H31NO12

Molecular Mass

537.51

Cite this Page

5-Demethylsimmondsin 2′-trans-ferulate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=162290-38-2 (retrieved 2024-11-13) (CAS RN: 162290-38-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C25H31NO12/c1-34-17-9-12(3-5-14(17)28)4-6-19(30)38-24-22(33)21(32)18(11-27)37-25(24)36-16-10-15(29)23(35-2)20(31)13(16)7-8-26/h3-7,9,15-16,18,20-25,27-29,31-33H,10-11H2,1-2H3/b6-4+,13-7+/t15-,16+,18+,20-,21+,22-,23-,24+,25+/m0/s1

InChIKey

InChIKey=KZBHGKPXLHDZDW-ORRFLJAUSA-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](O)C3

Canonical SMILES

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

Other Names for this Substance

  • Acetonitrile, [(2S,3S,4S,6R)-2,4-dihydroxy-6-[[2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-3-methoxycyclohexylidene]-, (2Z)-
  • 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2′-ester with [6-(β-D-glucopyranosyloxy)-2,4-dihydroxy-3-methoxycyclohexylidene]acetonitrile, [2S-[1Z,2α,3β,4β,6β(E)]]-
  • Acetonitrile, [2,4-dihydroxy-6-[[2-O-[(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-3-methoxycyclohexylidene]-, [2S-[1Z,2α,3β,4β,6β(E)]]-
  • 5-Demethylsimmondsin 2′-trans-ferulate

CAS INSIGHTSTM
Abstract Background of Blurry Golden Particles