Brucine sulfate

C23H28N2O8SCAS 4845-99-2492.54 g/mol

Open in Covalent MOL file
OONOONOSOOHHO
AlkeneAmideEtherLactamTertiary amine

Properties

Molecular formula
C23H28N2O8S
Molar mass
492.54 g/mol
Exact mass
492.1566 Da
logP
1.46Crippen estimate
Polar surface area
125.8 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
2
Stereocentres
R, S, S, R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
4845-99-2
SMILES
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.O=S(=O)(O)O
InChIKey
JBQBSCWFZJGIQL-SUJBTXFYSA-N
InChI
InChI=1S/C23H26N2O4.H2O4S/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;1-5(2,3)4/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4)/t13-,18-,19-,21-,22-,23+;/m0./s1

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

Names and synonyms

4 names
  • Strychnidin-10-one, 2,3-dimethoxy-, sulfate (2:1)
  • Brucine, sulfate (2:1)
  • 4,6-Methano-6H,14H-indolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline, strychnidin-10-one deriv.
  • NSC 463

Work with Brucine sulfate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Brucine sulfate heptahydrate60583-39-3Hydrate Brucine dihydrate145428-94-0Hydrate Brucine357-57-3Free base Brucine hydrochloride5786-96-9Salt

Similar compounds

Strychnine sulfate60-41-375 % similar Strychnine57-24-965 % similar Strychnine hydrochloride1421-86-965 % similar Strychnine nitrate66-32-059 % similar Cacotheline561-20-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook