N-[4-[[4-[[4-[[1-AMINO-8-HYDROXY-3,6-DISULPHO-7-[(4-SULPHOPHENYL)AZO]-2-NAPHTHYL]AZO]BENZOYL]AMINO]PHENYL]AZO]-3-HYDROXYPHENYL]GLYCINE

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

Structure

InChI Key UIZJFJWXQBPDDY-UHFFFAOYSA-N
Smiles Oc6cc(ccc6N=Nc5ccc(NC(=O)c4ccc(N=Nc3c(cc2cc(c(N=Nc1ccc(cc1)S(O)(=O)=O)c(O)c2c3N)S(O)(=O)=O)S(O)(=O)=O)cc4)cc5)NCC(O)=O
InChI
InChI=1/C37H29N9O14S3/c38-33-32-20(16-30(63(58,59)60)35(36(32)50)46-43-24-9-12-26(13-10-24)61(52,53)54)15-29(62(55,56)57)34(33)45-42-22-3-1-19(2-4-22)37(51)40-21-5-7-23(8-6-21)41-44-27-14-11-25(17-28(27)47)39-18-31(48)49/h1-17,39,47,50H,18,38H2,(H,40,51)(H,48,49)(H,52,53,54)(H,55,56,57)(H,58,59,60)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H29N9O14S3
Molecular Weight 919.1
AlogP 7.95
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 385.67
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 85721-14-8
NORMAN SUSDAT
CONTENTS