Brucine sulfate heptahydrate

C₂₃H₃₀N₂O₉SCAS 60583-39-3510.56 g/mol

Open in Covalent MOL file

Alkene Amide Ether Lactam Tertiary amine

Properties

Molecular formula: C₂₃H₃₀N₂O₉S
Molar mass: 510.56 g/mol
Exact mass: 510.1672 Da
logP: 0.63Crippen estimate
Polar surface area: 157.3 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 2
Stereocentres: R, S, S, R, R, Sin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed97.7% of notifiers
H330 Fatal if inhaled97.7% of notifiers
H412 Harmful to aquatic life with long lasting effects100% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P271, P273, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, P501

Identifiers

CAS number

60583-39-3

SMILES

COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.O.O=S(=O)(O)O

InChIKey

CUPIRWMKFNPKKM-FIMIILAWSA-N

InChI

InChI=1S/C23H26N2O4.H2O4S.H2O/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);1H2/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

2 names

Strychnidin-10-one, 2,3-dimethoxy-, sulfate (2:1), heptahydrate
Brucine sulfate (2:1), heptahydrate

Work with Brucine sulfate heptahydrate

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 dihydrate145428-94-0Hydrate Brucine sulfate4845-99-2Anhydrous Brucine357-57-3Free base Brucine hydrochloride5786-96-9Salt

Similar compounds

Strychnine sulfate60-41-373 % similar Strychnine57-24-963 % similar Strychnine hydrochloride1421-86-962 % similar Strychnine nitrate66-32-057 % similar Cacotheline561-20-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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