Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 739BW6AP3Y
EPA CompTox DTXSID40963640

Structure

InChI Key WOLJVUSLKTUJMB-IRXHHZSPSA-N
Smiles O=C1CC2C(OC3C(=O)C4C(CC=C5CC(OC6OC(C)C(O)C(OC)C6)CCC54C)C1C32C)C
InChI
InChI=1/C28H40O7/c1-13-18-11-19(29)22-17-7-6-15-10-16(35-21-12-20(32-5)24(30)14(2)33-21)8-9-27(15,3)23(17)25(31)26(34-13)28(18,22)4/h6,13-14,16-18,20-24,26,30H,7-12H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H40O7
Molecular Weight 488.28
AlogP 3.22
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 91.29
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 467-53-8
NORMAN SUSDAT
FDA SRS 739BW6AP3Y
PubChem 20054898