Cacotheline

Base Information

• Chemical Name: Cacotheline
• CAS No.: 561-20-6
• Deprecated CAS: 1355-04-0
• Molecular Formula: C21H21N3O7
• Molecular Weight: 427.4073
• European Community (EC) Number: 209-215-6
• UNII: BAO9DAZ037
• DSSTox Substance ID: DTXSID00889352
• Wikipedia: Cacotheline
• Wikidata: Q5016083
• ChEMBL ID: CHEMBL4435704
• Mol file: 561-20-6.mol

Synonyms:Cacotheline;561-20-6;Cacotheline monohydrate;UNII-BAO9DAZ037;BAO9DAZ037;2,3-dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic acid;NSC 5069;EINECS 209-215-6;AI3-18782;1281302-73-5;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;C21H21N3O7;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;C21-H21-N3-O7;[(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);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;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)-;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)-;KACOTHELINE;CACOTHELINE [MI];SCHEMBL1006125;CHEMBL4435704;DTXSID00889352;(beta S,16-beta)-19,20-Didehydro-beta,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-17-norcuran-16-propanoic acid;BBL029486;CCG-37330;MFCD10566883;STK801802;AKOS005622658;T71063;Q5016083;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-, (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-

Chemical Property of Cacotheline

Chemical Property:

• Vapor Pressure: 3.38E-21mmHg at 25°C
• Melting Point: >299.85°C
• Refractive Index: 1.71
• Boiling Point: 695.8 °C at 760 mmHg
• PKA: 4.18±0.10(Predicted)
• Flash Point: 374.6 °C
• PSA: 141.76000
• Density: 1.62 g/cm³
• LogP: 0.82490
• XLogP3: -3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 427.13795002
• Heavy Atom Count: 31
• Complexity: 1050

Purity/Quality:

99% ^*data from raw suppliers

Cacotheline Monohydrate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Biological Agents -> Plant Toxins
• Canonical SMILES: C1CN2CC3=CCOC(C4C3CC2C15C4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O
• Isomeric SMILES: C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O
• Uses: Indicator.