Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L9D4J43NF3
EPA CompTox DTXSID3070129

Structure

InChI Key NYWMWXDEVFKTJK-UHFFFAOYSA-N
Smiles CCCCc1ccc(cc1)C(=O)Oc1ccc(OC(=O)c2ccc(CCCC)cc2)c(C)c1
InChI
InChI=1S/C29H32O4/c1-4-6-8-22-10-14-24(15-11-22)28(30)32-26-18-19-27(21(3)20-26)33-29(31)25-16-12-23(13-17-25)9-7-5-2/h10-20H,4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H32O4
Molecular Weight 444.23
AlogP 7.12
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 52.6
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 64835-62-7
NORMAN SUSDAT
FDA SRS L9D4J43NF3
PubChem 103037
ChemSpider 93089.0