Products 561-20-6

CAS 561-20-6 appears in our catalog under these names: Cacotheline monohydrate, 95%, Cacotheline Monohydrate, >98.0%(T), Cacotheline, min. 95 %, p.a., 1 g, glass, Cacotheline, min. 95 %, p.a., 10 g, glass, Cacotheline, min. 95 %, p.a., 25 g, glass. Offered by: Combi-blocks, TCI, Roth. Available pack sizes: 5g, 1g, 10g, 25g.

Cacotheline monohydrate, 95%
Combi-blocks
  • size: 5g, 1g
  • Variants: 2
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Cacotheline Monohydrate, >98.0%(T)
TCI
  • size: 1g, 5g
  • Variants: 2
from 218.18
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Cacotheline, min. 95 %, p.a., 1 g, glass
Roth
  • size: 1g
  • Variants: 1
from 96.76
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Cacotheline, min. 95 %, p.a., 10 g, glass
Roth
  • size: 10g
  • Variants: 1
from 339.34
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Cacotheline, min. 95 %, p.a., 25 g, glass
Roth
  • size: 25g
  • Variants: 1
from 561.64
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Structural formula: {0} (CAS {1})

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 (CAS 561-20-6) is a chemical compound with the molecular formula C21H21N3O7 and a molecular weight of 427.4 g/mol. IUPAC name: 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. InChIKey: IVEMPCACOMNRGI-OFDJEBHLSA-N.

Identity
Molecular formulaC21H21N3O7
Molecular weight427.4 g/mol
IUPAC name2-[(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
InChIKeyIVEMPCACOMNRGI-OFDJEBHLSA-N
SMILESC1CN2CC3=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

Computed by PubChem (NCBI)

Synonyms: Cacotheline, KACOTHELINE, CACOTHELINE [MI], 2,3-dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic acid, 9,10-Secostrychnidin-10-oic acid, 2,3-dihydro-4-nitro-2,3-dioxo-, 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), Cacotheline monohydrate