Keyword(s): Human Neurotoxin
Molecule Category Free-form
EPA CompTox DTXSID70628391

Structure

InChI Key QKTYVMYSLMOANV-GSTOSZRSSA-N
Smiles C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
InChI
InChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,10,13,17-19,21,27,29H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21-,22+,23+,24+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H32O6
Molecular Weight 416.22
AlogP 2.37
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 100.9
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 13209-52-4
NORMAN SUSDAT