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

Structure

InChI Key IHBISWKFXRKGKM-QMWNHZLPSA-N
Smiles CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2C=C[C@@H](OC2O)C3=CC(=O)OC3O)/C
InChI
InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,13,15,18,21,23-24,27-28H,5-6,8-10,12,14H2,1-4H3/b16-7+/t18?,21-,23?,24?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36O5
Molecular Weight 416.26
AlogP 4.71
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 75.99
Heavy Atoms 30.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 20055488
ChemSpider 16736971.0