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

Structure

InChI Key CFZNXPSHLNMZGD-UHFFFAOYSA-N
Smiles CC12CCC3C(=CC=C4CC5(CCC34C)OCCO5)C1CCC2C1(C)OCCO1
InChI
InChI=1S/C25H36O4/c1-22-10-11-25(28-14-15-29-25)16-17(22)4-5-18-19-6-7-21(24(3)26-12-13-27-24)23(19,2)9-8-20(18)22/h4-5,19-21H,6-16H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36O4
Molecular Weight 400.26
AlogP 4.99
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 36.92
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 19592-55-3
NORMAN SUSDAT
PubChem 89188
ChemSpider 80484.0