Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50243329

Structure

InChI Key OYZPNSGLVBKWLO-UHFFFAOYSA-N
Smiles O=S(=O)([O-])CCCCN1C(SC2=CC(OC)=C(OC)C=C21)=CC(=CC=3SC=4C=C(C(=CC4[N+]3CC)C)C)CC
InChI
InChI=1/C29H36N2O5S3/c1-7-21(15-28-30(8-2)22-13-19(3)20(4)14-26(22)37-28)16-29-31(11-9-10-12-39(32,33)34)23-17-24(35-5)25(36-6)18-27(23)38-29/h13-18H,7-12H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H37N2O5S3
Molecular Weight 588.18
AlogP 6.42
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 82.78
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 97889-92-4
NORMAN SUSDAT