Jesaconitine

CAS Registry Number®

16298-90-1

CAS Name

Jesaconitine

Molecular Formula

C35H49NO12

Molecular Mass

675.76

Cite this Page

Jesaconitine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=16298-90-1 (retrieved 2024-11-22) (CAS RN: 16298-90-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    101-102 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33-,34+,35-/m1/s1

InChIKey

InChIKey=MGTJNQWIXFSPLC-DMCHUPBKSA-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=C(OC)C=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)C7=CC=C(OC)C=C7

Other Names for this Substance

  • Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(4-methoxybenzoate), (1α,3α,6α,14α,15α,16β)-
  • Jesaconitine
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv.
  • Diesaconitine

Deleted or Replaced CAS Registry Numbers

123485-56-3, 1358-56-1

CAS INSIGHTSTM
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