Cacotheline
CAS Registry Number®
561-20-6
No image available.
CAS Name
CacothelineMolecular Formula
C21H21N3O7Molecular Mass
427.41Cite this Page
Cacotheline. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=561-20-6 (retrieved ) (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
Deleted or Replaced CAS Registry Numbers
1355-04-0
