Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90211663

Structure

InChI Key OBIDYWBGFBESTE-QHCPKHFHSA-N
Smiles CCCCCCOOC(=O)c1ccc(c2ccc(C[C@@H](C)CC)cc2)c(c1)c1ccccc1
InChI
InChI=1S/C30H36O3/c1-4-6-7-11-20-32-33-30(31)27-18-19-28(29(22-27)25-12-9-8-10-13-25)26-16-14-24(15-17-26)21-23(3)5-2/h8-10,12-19,22-23H,4-7,11,20-21H2,1-3H3/t23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H36O3
Molecular Weight 444.27
AlogP 8.28
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 35.53
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 62614-61-3
NORMAN SUSDAT
PubChem 6454436
ChemSpider 4956753.0