SODIUM 3-BENZAMIDO-4-HYDROXY-5-[[1-[[4'-[[2-[[2-HYDROXY-5-(METHYLSULPHONYL)PHENYL]AZO]-1,3-DIOXOBUTYL]AMINO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]CARBAMOYL]-2-OXOPROPYL]AZO]BENZENESULPHONATE

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

Structure

InChI Key ALJYWCSPZXLTDA-UHFFFAOYSA-M
Smiles [Na+].O=C(NC1=CC(=CC(N=NC(C(=O)NC=2C=CC(=CC2OC)C3=CC=C(NC(=O)C(N=NC4=CC(=CC=C4O)S(=O)(=O)C)C(=O)C)C(OC)=C3)C(=O)C)=C1O)S(=O)(=O)[O-])C=5C=CC=CC5
InChI
InChI=1/C42H39N7O14S2.Na/c1-22(50)37(48-46-31-19-27(64(5,57)58)13-16-34(31)52)41(55)43-29-14-11-25(17-35(29)62-3)26-12-15-30(36(18-26)63-4)44-42(56)38(23(2)51)49-47-33-21-28(65(59,60)61)20-32(39(33)53)45-40(54)24-9-7-6-8-10-24;/h6-21,37-38,52-53H,1-5H3,(H,43,55)(H,44,56)(H,45,54)(H,59,60,61);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H39N7O14S2
Molecular Weight 951.18
AlogP 4.1
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 17.0
Polar Surface Area 331.61
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 70210-32-1
NORMAN SUSDAT
CONTENTS