Compound: Cacotheline
SMILES: O=[N+]([O-])C=1C(=O)C(=O)C=C2C1N[C@H]3[C@@H]4[C@@H](OCC=C5[C@@H]4C[C@H]6[C@@]23CCN6C5)CC(=O)O
InChIKey: IVEMPCACOMNRGI-OFDJEBHLSA-N
Synonyms: Cacotheline, UNII-BAO9DAZ037, BAO9DAZ037, KACOTHELINE, NSC 5069, CACOTHELINE [MI], EINECS 209-215-6, 2,3-dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic acid, AI3-18782, DTXSID00889352, 9,10-Secostrychnidin-10-oic acid, 2,3-dihydro-4-nitro-2,3-dioxo-, 17-Norcuran-16-propanoic acid, 19,20-didehydro-.beta.,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (.beta.S,16.beta.)-, NSC-5069, 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)-, RefChem:122544, DTXCID301028614, 2,3dihydro4nitro2,3dioxo9,10secostrychnidin10oic acid, 9,10Secostrychnidin10oic acid, 2,3dihydro4nitro2,3dioxo, 9,10Secostrychnidin10oic acid, 2,3dihydro4nitro2,3dioxo (9CI), 9,10-Secostrychnidin-10-oic acid, 2,3-dihydro-4-nitro-2,3-dioxo-(9CI), 17Norcuran16propanoic acid, 19,20didehydrobeta,18epoxy10,11dihydro12nitro10,11dioxo, (betaS,16beta), 209-215-6, 7,9Methano7Hoxepino(3,4a)pyrrolo(2,3d)carbazole13acetic acid, 2,3,5,6,7a,8,8a,11,13,13a,13b,14dodecahydro1nitro2,3dioxo, (4bS,7S,7aS,8aR,13S,13aR,13bS), 561-20-6, Cacotheline monohydrate, 2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid, MFCD10566883, C21H21N3O7, 1281302-73-5, 2-((4bS,7aS,8aR,13S,13aR,13bS)-1-nitro-2,3-dioxo-2,3,5,6,7a,8,8a,11,13,13a,13b,14-dodecahydro-7,9-methanooxepino[3,4-a]pyrrolo[2,3-d]carbazol-13-yl)acetic acid, [(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0~4,12~.0~4,21~.0~5,10~.0~13,19~]docosa-5,9,17-trien-14-yl]acetic acid (non-preferred name), SCHEMBL1006125, CHEMBL4435704, IVEMPCACOMNRGI-OFDJEBHLSA-N, BBL029486, CCG-37330, STK801802, AKOS005622658, T71063, Q5016083, [(4S,12S,13R,14S,19R,21S)-9-Nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0~4,12~.0~4,21~.0~5,10~.0~13,19~]docosa-5,9,17-trien-14-yl]acetic acid, 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-, (4bR,7aR,8aS,13R,13aS,13bR)-rel-, 7,9-Methano-7H-oxepino[3,4-a]pyrrolo[2,3-d]carbazole-13-aceticacid,2,3,5,6,7a,8,8a,11,13,13a,13b,14-dodecahydro-1-nitro-2,3-dioxo-,(4bR,7aR,8aS,13R,13aS,13bR)-rel-
Theoretical properties:
molecular_formula: C21H21N3O7
molecular_weight: 427.4 g/mol
exact_mass: 427.13795002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 2
heavy_atom_count: 31
topological_polar_surface_area: 142 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cacotheline is an organic compound with the chemical formula C21H21N3O7.  It is a nitro derivative of brucine obtained by reaction of brucine with nitric acid.  It is used as an indicator in the titrimetric analysis of tin ions (Sn2+).