Methyllycaconitine

CAS Registry Number®

21019-30-7
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CAS Name

Methyllycaconitine

Molecular Formula

C37H50N2O10

Molecular Mass

682.80

Cite this Page

Methyllycaconitine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=21019-30-7 (retrieved 2024-04-18) (CAS RN: 21019-30-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    128 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1

InChIKey

InChIKey=XLTANAWLDBYGFU-VTLKBQQISA-N

SMILES

O(C)[C@@H]1[C@@]23[C@]4([C@](COC(=O)C5=C(C=CC=C5)N6C(=O)C[C@H](C)C6=O)(CN(CC)[C@@]2([C@](O)([C@H]4OC)[C@]7(O)[C@@]8([C@]3(C[C@@]([C@@H]8OC)([C@@H](OC)C7)[H])[H])[H])[H])CC1)[H]

Canonical SMILES

O=C(OCC12CN(CC)C3C4(O)C(OC)C1C3(C(OC)CC2)C5CC6C(OC)CC4(O)C5C6OC)C=7C=CC=CC7N8C(=O)CC(C8=O)C

Other Names for this Substance

  • Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-, (1α,6β,14α,16β)-
  • Lycaconitine, methyl-
  • Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-[[[2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy]methyl]-, [1α,4(S),6β,14α,16β]-
  • (1α,6β,14α,16β)-20-Ethyl-1,6,14,16-tetramethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]aconitane-7,8-diol
  • Methyllycaconitine

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Deleted or Replaced CAS Registry Numbers

561-00-2, 1356-60-1, 28877-28-3, 928844-77-3

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