chempirical

Cacotheline

C21H21N3O7CAS 561-20-6427.41 g/mol

Open in Covalent MOL file
OOHONOON+OO−NH
AlkeneCarboxylic acidEtherKetoneNitroSecondary amineTertiary amine

Properties

Molecular formula
C21H21N3O7
Molar mass
427.41 g/mol
Exact mass
427.1380 Da
Melting point
above 300 °C
logP
0.04Crippen estimate
Polar surface area
139.1 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
3
Stereocentres
S, S, S, R, R, Sin SMILES atom order

Identifiers

CAS number
561-20-6
SMILES
O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@H]35
InChIKey
IVEMPCACOMNRGI-OFDJEBHLSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 17-Norcuran-16-propanoic acid, 19,20-didehydro-β,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (βS,16β)-
  • 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
  • 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)-
  • NSC 5069

Work with Cacotheline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Strychnine57-24-934 % similar Strychnine hydrochloride1421-86-933 % similar Strychnine sulfate60-41-333 % similar Brucine357-57-333 % similar Brucine hydrochloride5786-96-932 % similar Brucine sulfate4845-99-231 % similar Brucine sulfate heptahydrate60583-39-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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