Equisetin

CAS Registry Number®

57749-43-6

CAS Name

Equisetin

Molecular Formula

C22H31NO4

Molecular Mass

373.49

Cite this Page

Equisetin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=57749-43-6 (retrieved 2024-11-22) (CAS RN: 57749-43-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    117-118 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/b6-5+,20-18+/t13-,14-,15-,16-,17+,22-/m1/s1

InChIKey

InChIKey=QNQBPPQLRODXET-AIMHRHHOSA-N

SMILES

C(\O)(/[C@@]1(C)[C@]2([C@](C=C[C@H]1/C=C/C)(C[C@H](C)CC2)[H])[H])=C/3\C(=O)[C@H](CO)N(C)C3=O

Canonical SMILES

O=C1C(C(=O)C(N1C)CO)=C(O)C2(C)C(C=CC)C=CC3CC(C)CCC32

Other Names for this Substance

  • 2,4-Pyrrolidinedione, 5-(hydroxymethyl)-3-[hydroxy[(1S,2R,4aS,6R,8aR)-1,2,4a,5,6,7,8,8a-octahydro-1,6-dimethyl-2-(1E)-1-propen-1-yl-1-naphthalenyl]methylene]-1-methyl-, (3E,5S)-
  • 2,4-Pyrrolidinedione, 5-(hydroxymethyl)-3-[hydroxy[1,2,4a,5,6,7,8,8a-octahydro-1,6-dimethyl-2-(1-propenyl)-1-naphthalenyl]methylene]-1-methyl-, [1S-[1α[E(R*)],2α(E),4aβ,6α,8aα]]-
  • 2,4-Pyrrolidinedione, 5-(hydroxymethyl)-3-[hydroxy[(1S,2R,4aS,6R,8aR)-1,2,4a,5,6,7,8,8a-octahydro-1,6-dimethyl-2-(1E)-1-propenyl-1-naphthalenyl]methylene]-1-methyl-, (3E,5S)-
  • (3E,5S)-5-(Hydroxymethyl)-3-[hydroxy[(1S,2R,4aS,6R,8aR)-1,2,4a,5,6,7,8,8a-octahydro-1,6-dimethyl-2-(1E)-1-propen-1-yl-1-naphthalenyl]methylene]-1-methyl-2,4-pyrrolidinedione
  • Equisetin

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