(2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol

CAS Registry Number®

545-61-9

CAS Name

(2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol

Molecular Formula

C22H33NO3

Molecular Mass

359.50

Cite this Page

(2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=545-61-9 (retrieved 2024-11-22) (CAS RN: 545-61-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    162-163 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14?,15-,16+,17-,18-,19-,20+,21+,22-/m1/s1

InChIKey

InChIKey=RLXRCZIALRMBJR-VZMBZXAZSA-N

SMILES

C[C@@]12[C@@]3([C@]4([C@]5([C@]6([C@@](C3)(O[C@]4(N(CCO)C1)[H])[H])[C@H](O)C(=C)C(C5)(CC6)[H])[H])CCC2)[H]

Canonical SMILES

OCCN1CC2(C)CCCC34C1OC(CC23)C56CCC(C(=C)C5O)CC64

Other Names for this Substance

  • 5H,8H-2,4a-Ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol, octahydro-4-hydroxy-9-methyl-3-methylene-, (2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-
  • Ajaconine
  • 5H,8H-2,4a-Ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol, octahydro-4-hydroxy-9-methyl-3-methylene-, [2S-(2α,4β,4aα,5β,6aα,9β,12aβ,12bβ,13S*)]-
  • (2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol
  • [2S-(2α,4β,4aα,5β,6aα,9β,12aβ,12bβ,13S*)]-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol

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Deleted or Replaced CAS Registry Numbers

11000-30-9, 22091-02-7

CAS INSIGHTSTM
Targeted protein degrader structure, illustration