Deoxyaconitine

CAS Registry Number®

3175-95-9

CAS Name

Deoxyaconitine

Molecular Formula

C34H47NO10

Molecular Mass

629.74

Cite this Page

Deoxyaconitine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=3175-95-9 (retrieved 2024-11-08) (CAS RN: 3175-95-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    173-176 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1

InChIKey

InChIKey=PHASMOUKYDUAOZ-YNOWHOKFSA-N

SMILES

O(C)[C@@H]1[C@]23[C@]4([C@]([C@H](OC)[C@@]2([C@](COC)(CN4CC)CC1)[H])([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]

Canonical SMILES

O=C(OC1C2C3CC1(O)C(OC)C(O)C2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6)C=7C=CC=CC7

Other Names for this Substance

  • Aconitane-8,13,14,15-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1α,6α,14α,15α,16β)-
  • Deoxyaconitine
  • 3-Deoxyaconitine

CAS INSIGHTSTM
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