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Scopolamine

Athanor · official

C17H21NO4 · 303.35 g/mol

IUPAC name: [(1S,2S,4S,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate

Also called hyoscine, Transderm Scop, belladonna alkaloid

DrugsNatural products
Open in Athanor
The structure of Scopolamine
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
[(1S,2S,4S,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
Synonyms
hyoscine, Transderm Scop, belladonna alkaloid
+ 7 more

RefChem:1092847, Npc200302, [(1R,2S,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate, CHEMBL1187846, STECJAGHUSJQJN-ODICJLLRSA-N, BDBM50452855, [(1S,2R,4S,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate

Molecular formula
C17H21NO4
Empirical formula
C17H21NO4
Molecular weight
303.35 g/mol
Exact mass
303.14706
CAS number
51-34-3
PubChem CID
11968014
Canonical SMILES
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
Isomeric SMILES
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4
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+/m1/s1
InChIKey
STECJAGHUSJQJN-SFSMXDMGSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
22
Rings
4
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.59
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
4 computed here · PubChem 5
TPSA (Ų)
62.3
Formal charge
0
XLogP3
0.9 PubChem
Complexity
418 PubChem
Stereocenters
6 definedCIP: C3: S · C5: R · C7: R · C8: S · C10: S · C14: S
Double-bond geometry
None specified

Elemental analysis

  • C67.31%
  • H6.98%
  • N4.62%
  • O21.10%

Isotope pattern

100%303.14719%304.1502.6%305.153306.156

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
0.92 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.24 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.73 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 303.36
  • log P ≤ 5 (Crippen): 0.92
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 5

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: InvivoChem, Smolecule, EvitaChem.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.