chempirical

Brucine dihydrate

C23H30N2O6CAS 145428-94-0430.50 g/mol

Open in Covalent MOL file
ONNOOOH2OH2O
AlkeneAmideEtherLactamTertiary amine

Properties

Molecular formula
C23H30N2O6
Molar mass
430.50 g/mol
Exact mass
430.2104 Da
logP
0.46Crippen estimate
Polar surface area
114.2 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2
Stereocentres
R, S, R, R, S, Sin SMILES atom order

Identifiers

CAS number
145428-94-0
SMILES
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC.O.O
InChIKey
VWLBJWIPYIYRBM-FIMIILAWSA-N
InChI
InChI=1S/C23H26N2O4.2H2O/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;2*1H2/t13-,18-,19-,21-,22-,23+;;/m0../s1

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Work with Brucine dihydrate

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

Brucine357-57-395 % similar Brucine hydrochloride5786-96-993 % similar Brucine sulfate heptahydrate60583-39-389 % similar Brucine sulfate4845-99-285 % similar Strychnine57-24-969 % similar Strychnine hydrochloride1421-86-969 % similar Strychnine sulfate60-41-363 % similar Strychnine nitrate66-32-060 % similar

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

Elsewhere

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