SODIUM 5-[[5-(BENZOYLAMINO)-2-[[1-(4-ETHOXY-3-SULPHOPHENYL)-3-HEPTADECYL-4,5-DIHYDRO-4-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]PHENYL]SULPHONYL]SALICYLATE

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

Structure

InChI Key CQTIVIYWHIHFHD-UHFFFAOYSA-M
Smiles [Na+].O=C([O-])C1=CC(=CC=C1O)S(=O)(=O)C2=CC(=CC=C2N=NC3(C(=O)N(N=C3CCCCCCCCCCCCCCCCC)C4=CC=C(OCC)C(=C4)S(=O)(=O)O)C)NC(=O)C=5C=CC=CC5
InChI
InChI=1/C49H61N5O11S2.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-45-49(3,48(59)54(52-45)37-27-31-42(65-5-2)44(33-37)67(62,63)64)53-51-40-29-26-36(50-46(56)35-23-20-19-21-24-35)32-43(40)66(60,61)38-28-30-41(55)39(34-38)47(57)58;/h19-21,23-24,26-34,55H,4-18,22,25H2,1-3H3,(H,50,56)(H,57,58)(H,62,63,64);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H61N5O11S2
Molecular Weight 981.36
AlogP 8.08
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 27.0
Polar Surface Area 248.08
Heavy Atoms 68.0

Cross References

Resources Reference
CAS NUMBER 94087-62-4
NORMAN SUSDAT
PubChem 3023434
CONTENTS