Keyword(s): Human Neurotoxin
Molecule Category Free-form
EPA CompTox DTXSID80896903

Structure

InChI Key TYCMYIZCBRIDDR-GHGXTVDISA-N
Smiles CC(C)[C@@H]1N(C)C(=O)[C@H](C)NC(=O)CC(=C)[C@@H](C)[C@@H](OC(=O)CNC1=O)C(C)=CC=CC(C)(C)C
InChI
InChI=1S/C27H43N3O5/c1-16(2)23-25(33)28-15-22(32)35-24(17(3)12-11-13-27(7,8)9)19(5)18(4)14-21(31)29-20(6)26(34)30(23)10/h11-13,16,19-20,23-24H,4,14-15H2,1-3,5-10H3,(H,28,33)(H,29,31)/b13-11+,17-12+/t19-,20+,23+,24+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H43N3O5
Molecular Weight 489.32
AlogP 4.83
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 111.79
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 35.0

Cross References

Resources Reference
NORMAN SUSDAT