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

Structure

InChI Key YJSTYQGZKJHXLN-SSFAQJFESA-N
Smiles C#C[C@@]1(C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3C(=C)C[C@]12C)O
InChI
InChI=1S/C21H24O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,9-11,16-19,23H,2,5-8,12H2,3H3/t16-,17+,18+,19-,20+,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Weight 308.18
AlogP 3.43
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 37.3
Heavy Atoms 23.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 154700111