Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y7SD2CWY5N
EPA CompTox DTXSID30203123

Structure

InChI Key WMMXUIUYZSIYCT-UHFFFAOYSA-N
Smiles CC(C)C(c1cc2c(cc1O)C(C)(C)CC2(C)C)c1cc2c(cc1O)C(C)(C)CC2(C)C
InChI
InChI=1S/C30H42O2/c1-17(2)26(18-11-20-22(13-24(18)31)29(7,8)15-27(20,3)4)19-12-21-23(14-25(19)32)30(9,10)16-28(21,5)6/h11-14,17,26,31-32H,15-16H2,1-10H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H42O2
Molecular Weight 434.32
AlogP 7.8
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 40.46
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 54661-54-0
NORMAN SUSDAT
FDA SRS Y7SD2CWY5N
PubChem 6453051
ChemSpider 4955448.0