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Substance Name: Cacotheline
RN: 561-20-6
UNII: BAO9DAZ037
InChIKey: IVEMPCACOMNRGI-OFDJEBHLSA-N

Molecular Formula

  • C21-H21-N3-O7

Molecular Weight

  • 427.411
 
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Names and Synonyms

Name of Substance

  • Cacotheline

Synonyms

  • AI3-18782
  • Cacotheline
  • EINECS 209-215-6
  • NSC 5069
  • UNII-BAO9DAZ037

Systematic Names

  • 17-Norcuran-16-propanoic acid, 19,20-didehydro-beta,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (betaS,16beta)-
  • 7,9-Methano-7H-oxepino(3,4-a)pyrrolo(2,3-d)carbazole-13-acetic acid, 2,3,5,6,7a,8,8a,11,13,13a,13b,14-dodecahydro-1-nitro-2,3-dioxo-, (4bS,7S,7aS,8aR,13S,13aR,13bS)-
  • 9,10-Secostrychnidin-10-oic acid, 2,3-dihydro-4-nitro-2,3-dioxo- (9CI)
  • Cacotheline

Registry Numbers

CAS Registry Number

  • 561-20-6

FDA UNII

  • BAO9DAZ037

Other Registry Number

  • 1355-04-0

System Generated Number

  • 0000561206

Structure Descriptors

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

IVEMPCACOMNRGI-OFDJEBHLSA-N

Smiles

C1=2[C@]34[C@H]5[N@@](CC4)CC=4[C@H](C5)[C@H]([C@@H]3NC1=C(C(C(C2)=O)=O)[N+]([O-])=O)[C@H](CC(O)=O)OCC4

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point >300 deg C   EXP
log P (octanol-water) -3.200 (none)   EST
Atmospheric OH Rate Constant 2.45E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.