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

Structure

InChI Key OROUPJVQXOMUIF-UHFFFAOYSA-N
Smiles CCCC(C)CC(C)Cc1ccc(Nc2ccc(CC(C)CC(C)CCCO)cc2)cc1
InChI
InChI=1S/C30H47NO/c1-6-8-23(2)19-25(4)21-27-10-14-29(15-11-27)31-30-16-12-28(13-17-30)22-26(5)20-24(3)9-7-18-32/h10-17,23-26,31-32H,6-9,18-22H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H47N1O1
Molecular Weight 437.37
AlogP 8.41
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 32.26
Heavy Atoms 32.0

Cross References

Resources Reference
NORMAN SUSDAT