Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10888513

Structure

InChI Key RHUXKIANICSJAI-UHFFFAOYSA-N
Smiles O=C(OC1=CC=C(C=C1)CC(C)CC)C=2C=CC(=CC2)C3=CC=C(C=C3)CC(C)CC
InChI
InChI=1/C29H34O2/c1-5-21(3)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)29(30)31-28-17-9-24(10-18-28)20-22(4)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H34O2
Molecular Weight 414.26
AlogP 7.75
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 26.3
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 76260-42-9
NORMAN SUSDAT
PubChem 112159