Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20887815

Structure

InChI Key NIRGFKHWMBFGPY-UHFFFAOYSA-N
Smiles O(P(OCC1CC2C=CC1C2)OCC3CC4CC3C5C6C=CC(C6)C45)CC7CC8C=CC7C8
InChI
InChI=1/C29H39O3P/c1-3-19-7-17(1)9-24(19)14-30-33(31-15-25-10-18-2-4-20(25)8-18)32-16-26-12-23-13-27(26)29-22-6-5-21(11-22)28(23)29/h1-6,17-29H,7-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H39O3P
Molecular Weight 466.26
AlogP 6.78
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 27.69
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 71002-27-2
NORMAN SUSDAT
PubChem 21125074