Grayanotoxin I

CAS Registry Number®

4720-09-6
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CAS Name

Grayanotoxin I

Molecular Formula

C22H36O7

Molecular Mass

412.52

Cite this Page

Grayanotoxin I.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4720-09-6 (retrieved 2024-09-20) (CAS RN: 4720-09-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    258-260 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1

InChIKey

InChIKey=NXCYBYJXCJWMRY-VGBBEZPXSA-N

SMILES

O(C(C)=O)[C@H]1[C@@]23[C@]([C@@](C)(O)[C@]4([C@](O)([C@H](O)C2)C(C)(C)[C@@H](O)C4)[H])(CC[C@]1([C@](C)(O)C3)[H])[H]

Canonical SMILES

O=C(OC1C2CCC3C(O)(C)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(O)C)C

Other Names for this Substance

  • Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3β,6β,14R)-
  • 7,9a-Methano-9aH-cyclopenta[b]heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 12-acetate, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-
  • Andromedotoxin
  • Grayanotoxin I
  • Rhodotoxin

View All

Deleted or Replaced CAS Registry Numbers

1354-36-5, 23330-80-5, 61512-79-6, 881180-94-5