Adonitoxin

CAS Registry Number®

17651-61-5
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CAS Name

Adonitoxin

Molecular Formula

C29H42O10

Molecular Mass

550.64

Cite this Page

Adonitoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=17651-61-5 (retrieved 2024-05-19) (CAS RN: 17651-61-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    245-258 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1

InChIKey

InChIKey=ARANEVHRNOGYRH-BBNLJEPRSA-N

SMILES

C(=O)[C@@]12[C@@]3([C@]([C@]4(O)[C@](C)(CC3)[C@H]([C@@H](O)C4)C=5COC(=O)C5)(CC[C@@]1(C[C@@H](O[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)CC2)[H])[H])[H]

Canonical SMILES

O=CC12CCC(OC3OC(C)C(O)C(O)C3O)CC2CCC4C1CCC5(C)C(C6=CC(=O)OC6)C(O)CC45O

Other Names for this Substance

  • Card-20(22)-enolide, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-14,16-dihydroxy-19-oxo-, (3β,5β,16β)-
  • Adonitoxin
  • Mannopyranoside, adonitoxigenin-3 6-deoxy-, α-L-
  • (3β,5β,16β)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-14,16-dihydroxy-19-oxocard-20(22)-enolide

Deleted or Replaced CAS Registry Numbers

546-01-0, 11002-12-3, 53682-08-9

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