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

Structure

InChI Key FRQSMRFSNSDREC-UHFFFAOYSA-N
Smiles CCCC1(O)c2ccc3ccccc3c2C(O)(CCC)c4ccc5ccccc5c14
InChI
InChI=1S/C28H28O2/c1-3-17-27(29)23-15-13-20-10-6-8-12-22(20)26(23)28(30,18-4-2)24-16-14-19-9-5-7-11-21(19)25(24)27/h5-16,29-30H,3-4,17-18H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28O2
Molecular Weight 396.21
AlogP 6.38
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 40.46
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 63041-56-5
NORMAN SUSDAT