1H-PYRAZOLE-3-CARBOXYLIC ACID, 1-[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULFO-1-ANTHRACENYL)AMINO]-3-SULFOPHENYL]-4,5-DIHYDRO-5-OXO-4-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AZO]-, 3-METHYL ESTER, SODIUM SALT

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

Structure

InChI Key CCBKSPVVHSGBBA-UHFFFAOYSA-N
Smiles [Na+].[Na+].[Na+].COC(=O)C1=NN(C(=O)C1N=Nc2ccc(cc2)[S](=O)(=O)CCO[S]([O-])(=O)=O)c3ccc(Nc4cc(c(N)c5C(=O)c6ccccc6C(=O)c45)[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O
InChI
InChI=1S/C33H26N6O17S4/c1-55-33(43)29-28(37-36-16-6-9-18(10-7-16)57(44,45)13-12-56-60(52,53)54)32(42)39(38-29)17-8-11-21(23(14-17)58(46,47)48)35-22-15-24(59(49,50)51)27(34)26-25(22)30(40)19-4-2-3-5-20(19)31(26)41/h2-11,14-15,28,35H,12-13,34H2,1H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H26N6O17S4
Molecular Weight 906.02
AlogP 1.9
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 362.36
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 94157-78-5
NORMAN SUSDAT
CONTENTS