Cacotheline

CAS Registry Number®

561-20-6

CAS Name

Cacotheline

Molecular Formula

C21H21N3O7

Molecular Mass

427.41

Cite this Page

Cacotheline.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=561-20-6 (retrieved 2024-11-22) (CAS RN: 561-20-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    >300 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1

InChIKey

InChIKey=IVEMPCACOMNRGI-OFDJEBHLSA-N

SMILES

C(C(O)=O)[C@H]1[C@]2([C@]3([C@]4(C=5C(N3)=C(N(=O)=O)C(=O)C(=O)C5)[C@]6([N@@](CC4)CC([C@@]2(C6)[H])=CCO1)[H])[H])[H]

Canonical SMILES

O=C1C=C2C(NC3C4C(OCC=C5CN6CCC23C6CC54)CC(=O)O)=C(C1=O)N(=O)=O

Other Names for this Substance

  • 17-Norcuran-16-propanoic acid, 19,20-didehydro-β,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (βS,16β)-
  • Cacotheline
  • 9,10-Secostrychnidin-10-oic acid, 2,3-dihydro-4-nitro-2,3-dioxo-
  • (βS,16β)-19,20-Didehydro-β,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-17-norcuran-16-propanoic acid
  • Kacotheline

View All

Deleted or Replaced CAS Registry Numbers

1355-04-0

CAS INSIGHTSTM
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