3-Acetylaconitine

CAS Registry Number®

77181-26-1

CAS Name

3-Acetylaconitine

Molecular Formula

C36H49NO12

Molecular Mass

687.77

Cite this Page

3-Acetylaconitine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=77181-26-1 (retrieved 2024-11-22) (CAS RN: 77181-26-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    196-197 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,33+,34-,35+,36-/m1/s1

InChIKey

InChIKey=RIPYIJVYDYCPKW-NNSXUSQFSA-N

SMILES

O(C)[C@@H]1[C@@]23[C@]4([C@@](COC)([C@H](OC(C)=O)C1)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])[H]

Canonical SMILES

O=C(OC1C2C3CC1(O)C(OC)C(O)C2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6OC(=O)C)C=7C=CC=CC7

Other Names for this Substance

  • Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,8-diacetate 14-benzoate, (1α,3α,6α,14α,15α,16β)-
  • 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv.
  • Aconitine 3-acetate
  • 3-Acetylaconitine
  • Aconitine 3-monoacetate

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CAS INSIGHTSTM
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