Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5070238

Structure

InChI Key JPIJFOIMQDDHFY-UHFFFAOYSA-N
Smiles CCc1cc(CC)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(CC)cc(CC)c(c3CC)S(=O)(=O)O)cc2)c(CC)c1S(=O)(=O)O
InChI
InChI=1S/C38H42N2O8S2/c1-7-21-19-23(9-3)37(49(43,44)45)25(11-5)33(21)39-29-17-18-30(32-31(29)35(41)27-15-13-14-16-28(27)36(32)42)40-34-22(8-2)20-24(10-4)38(26(34)12-6)50(46,47)48/h13-20,39-40H,7-12H2,1-6H3,(H,43,44,45)(H,46,47,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H42N2O8S2
Molecular Weight 718.24
AlogP 7.82
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 166.94
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 65122-39-6
NORMAN SUSDAT
PubChem 103240
ChemSpider 93234.0