Pseudaconitine

CAS Registry Number®

127-29-7
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CAS Name

Pseudaconitine

Molecular Formula

C36H51NO12

Molecular Mass

689.79

Cite this Page

Pseudaconitine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=127-29-7 (retrieved 2024-04-27) (CAS RN: 127-29-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    205-207 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34+,35-,36+/m1/s1

InChIKey

InChIKey=YVPYMQHYESYLIR-HZKWNRCISA-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(OC)=C(OC)C=C7)[C@@H](OC)C5)[H])[H])[H])[H])[C@H](O)C1)[H]

Canonical SMILES

O=C(OC1C2C3CC1(O)C(OC)CC2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6O)C7=CC=C(OC)C(OC)=C7

Other Names for this Substance

  • Aconitane-3,8,13,14-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(3,4-dimethoxybenzoate), (1α,3α,6α,14α,16β)-
  • Pseudoaconitine
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14-tetrol deriv.
  • English aconitine
  • Nepaul aconitine

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Deleted or Replaced CAS Registry Numbers

1369-10-4

CAS INSIGHTSTM
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