OCTYLATROPINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W7SXP8F329

Structure

InChI Key XQIDVDQPJDMFHO-UHFFFAOYSA-N
Smiles CCCCCCCC[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
InChI
InChI=1S/C25H40NO3/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H40N1O3
Molecular Weight 402.3
AlogP 4.81
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 46.53
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 5843-82-3
NORMAN SUSDAT
FDA SRS W7SXP8F329
PubChem 22106
ChemSpider 20774.0
CONTENTS