chempirical

Perakine

C21H22N2O3CAS 4382-56-3350.42 g/mol

Open in Covalent MOL file
OONNO
AldehydeEsterImineTertiary amine

Properties

Molecular formula
C21H22N2O3
Molar mass
350.42 g/mol
Exact mass
350.1630 Da
Melting point
186 °C
logP
2.25Crippen estimate
Polar surface area
59.0 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2
Stereocentres
R, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
4382-56-3
SMILES
CC(=O)O[C@@H]1[C@H]2[C@H]3C[C@H]4C5=Nc6ccccc6[C@]51C[C@@H]2N4[C@@H](C)[C@@H]3C=O
InChIKey
GDXJMOGWONJRHL-AFXVYWMKSA-N
InChI
InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18-,20+,21+/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • 18-Norajmalan-19-al, 17-(acetyloxy)-1,2-didehydro-1-demethyl-21-methyl-, (17R,20α,21β)-
  • (17R,20α,21β)-17-(Acetyloxy)-1,2-didehydro-1-demethyl-21-methyl-18-norajmalan-19-al
  • Raucaffrine

Work with Perakine

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

Mitraphylline509-80-833 % similar

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

Elsewhere

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