Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key BJGLTAKAJLZVQF-UHFFFAOYSA-N
Smiles [Na+].[Na+].CC(CCO[S](=O)(=O)c1ccccc1)[N-]c2ccc([N-]C(C)CCO[S](=O)(=O)c3ccccc3)c4C(=O)c5ccccc5C(=O)c24
InChI
InChI=1S/C34H34N2O8S2/c1-23(19-21-43-45(39,40)25-11-5-3-6-12-25)35-29-17-18-30(32-31(29)33(37)27-15-9-10-16-28(27)34(32)38)36-24(2)20-22-44-46(41,42)26-13-7-4-8-14-26/h3-18,23-24,35-36H,19-22H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N2O8S2
Molecular Weight 662.18
AlogP 5.65
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 144.94
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 70900-27-5
NORMAN SUSDAT