Aconitine

CAS Registry Number®

302-27-2
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CAS Name

Aconitine

Molecular Formula

C34H47NO11

Molecular Mass

645.74

Cite this Page

Aconitine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=302-27-2 (retrieved 2024-04-25) (CAS RN: 302-27-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    204 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1

InChIKey

InChIKey=XFSBVAOIAHNAPC-NPVHKAFCSA-N

SMILES

O(C)[C@@H]1[C@@]23[C@]4([C@](COC)(CN(CC)[C@@]2([C@]([C@@H]4OC)([C@]5(OC(C)=O)[C@@]6([C@]3(C[C@@](O)([C@@H]6OC(=O)C7=CC=CC=C7)[C@@H](OC)[C@@H]5O)[H])[H])[H])[H])[C@H](O)C1)[H]

Canonical SMILES

O=C(OC1C2C3CC1(O)C(OC)C(O)C2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6O)C=7C=CC=CC7

Other Names for this Substance

  • Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1α,3α,6α,14α,15α,16β)-
  • Aconitine
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine-4,8,9,11,11a(1H,7H)-pentol, 1-ethyldecahydro-6,10,13-trimethoxy-3-(methoxymethyl)-, 11a-acetate 8-benzoate
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv.
  • MeSH ID: D000157

Deleted or Replaced CAS Registry Numbers

1353-70-4, 47861-26-7, 496916-34-8

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