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

Structure

InChI Key JFSHUTJDVKUMTJ-UHFFFAOYSA-N
Smiles CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1
InChI
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H50O1
Molecular Weight 426.39
AlogP 8.17
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 559-70-6
NORMAN SUSDAT
PubChem 225689
ChemSpider 196215.0