Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key ZOIPFFUVGMVQGE-LXKHFVGGSA-N
Smiles C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](C[C@]34C)O)[C@@H]1CC[C@@H]2O
InChI
InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18-,19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Weight 304.2
AlogP 2.85
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 57.53
Heavy Atoms 22.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 14311667