2(OR 5)-BUTYL-5(OR 2)-[[4-[(4-BUTYLSULPHOPHENYL)AMINO]-9,10-DIHYDRO-5,8-DIHYDROXY-9,10-DIOXO-1-ANTHRYL]AMINO]BENZENESULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key MUESMVXETQUSQB-UHFFFAOYSA-N
Smiles CCCCO[S](=O)(=O)c1ccc(Nc2ccc(Nc3ccc(CCCC)cc3[S](O)(=O)=O)c4C(=O)c5c(O)ccc(O)c5C(=O)c24)cc1
InChI
InChI=1S/C34H34N2O10S2/c1-3-5-7-20-8-13-23(28(19-20)47(41,42)43)36-25-15-14-24(35-21-9-11-22(12-10-21)48(44,45)46-18-6-4-2)29-30(25)34(40)32-27(38)17-16-26(37)31(32)33(29)39/h8-17,19,35-38H,3-7,18H2,1-2H3,(H,41,42,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N2O10S2
Molecular Weight 694.17
AlogP 6.46
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 196.4
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 36117-75-6
NORMAN SUSDAT
CONTENTS