Keyword(s): Human Neurotoxin
Molecule Category Free-form
UNII 40372ET6TM
EPA CompTox DTXSID20892989

Structure

InChI Key XNODZYPOIPVPRF-CGWDHHCXSA-N
Smiles [H][C@@]1(CC[C@@]([H])(O1)[C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O)[C@H](O)CCCCCCCCCCCC
InChI
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H64O7
Molecular Weight 596.47
AlogP 7.06
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 26.0
Polar Surface Area 116.45
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 111035-65-5
NORMAN SUSDAT
FDA SRS 40372ET6TM