(-)-Scopolamine

C17H21NO4CAS 138-12-5303.36 g/mol

Open in Covalent MOL file
NOOOOH
AlcoholEpoxideEsterEtherTertiary amine

Properties

Molecular formula
C17H21NO4
Molar mass
303.36 g/mol
Exact mass
303.1471 Da
logP
0.92Crippen estimate
Polar surface area
62.3 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4
Stereocentres
R, S, S, Rin 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
138-12-5
SMILES
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4
InChIKey
STECJAGHUSJQJN-QBMZJCKTSA-N
InChI
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13-,14+,15-,16+

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

Work with (-)-Scopolamine

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.

(-)-Scopolamine51-34-3Stereoisomer Scopolamine hydrobromide114-49-8Salt, stereoisomer Hyoscine hydrobromide trihydrate6533-68-2Salt, stereoisomer Scopolamine hydrochloride55-16-3Salt, stereoisomer

Similar compounds

(-)-Atropine101-31-571 % similar (±)-Atropine51-55-871 % similar Hyoscyamine hydrobromide306-03-667 % similar Hyoscyamine hydrochloride5934-50-967 % similar Anisodamine hydrobromide55449-49-567 % similar Atropine sulfate55-48-163 % similar Hyoscyamine sulfate620-61-163 % similar (-)-Scopolamine methobromide155-41-962 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fenoterol13392-18-2 Cocaine50-36-2

Elsewhere

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