3-[[4-[[8-(BENZOYLAMINO)-1-HYDROXY-3,6-DISULPHO-2-NAPHTHYL]AZO]-2,5-DIMETHOXYPHENYL]AZO]-4-HYDROXY-5-[[4-(METHYLSULPHONYL)BENZOYL]AMINO]NAPHTHALENE-2,7-DISULPHONIC ACID

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

Structure

InChI Key OTAVFSUYDCNWOO-UHFFFAOYSA-N
Smiles O=C(NC1=CC(=CC=2C=C(C(N=NC=3C=C(OC)C(N=NC4=C(O)C5=C(C=C(C=C5NC(=O)C6=CC=C(C=C6)S(=O)(=O)C)S(=O)(=O)O)C=C4S(=O)(=O)O)=CC3OC)=C(O)C21)S(=O)(=O)O)S(=O)(=O)O)C=7C=CC=CC7
InChI
InChI=1/C43H34N6O20S5/c1-68-32-20-29(47-49-39-35(74(65,66)67)16-24-14-27(72(59,60)61)18-31(37(24)41(39)51)45-43(53)22-9-11-25(12-10-22)70(3,54)55)33(69-2)19-28(32)46-48-38-34(73(62,63)64)15-23-13-26(71(56,57)58)17-30(36(23)40(38)50)44-42(52)21-7-5-4-6-8-21/h4-20,50-51H,1-3H3,(H,44,52)(H,45,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H34N6O20S5
Molecular Weight 1114.04
AlogP 7.53
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 15.0
Polar Surface Area 421.67
Heavy Atoms 74.0

Cross References

Resources Reference
CAS NUMBER 31675-93-1
NORMAN SUSDAT
CONTENTS