SODIUM HYDROGEN -2-ETHOXY-5-[[4-[[4-[(4-ETHOXY-3-SULPHONATOPHENYL)AMINO]PHENYL]-(1H-INDOL-3-YL-1-METHYL-2-PHENYL)METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]AMINO]BENZENESULPHONATE

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

Structure

InChI Key OPOPGFDDBYCDEO-UHFFFAOYSA-M
Smiles CCOc1ccc(Nc2ccc(cc2)C(=C3C=CC(=Nc4ccc(OCC)c(c4)S(=O)(=O)O[Na])C=C3)c5c(c6ccccc6)n(C)c7ccccc57)cc1S(=O)(=O)O
InChI
InChI=1/C44H39N3O8S2.Na/c1-4-54-38-25-23-34(27-40(38)56(48,49)50)45-32-19-15-29(16-20-32)42(43-36-13-9-10-14-37(36)47(3)44(43)31-11-7-6-8-12-31)30-17-21-33(22-18-30)46-35-24-26-39(55-5-2)41(28-35)57(51,52)53;/h6-28,45H,4-5H2,1-3H3,(H,48,49,50)(H,51,52,53);/q;+1/p-1/rC44H38N3NaO8S2/c1-4-54-38-25-23-34(27-40(38)57(49,50)51)45-32-19-15-29(16-20-32)42(43-36-13-9-10-14-37(36)47(3)44(43)31-11-7-6-8-12-31)30-17-21-33(22-18-30)46-35-24-26-39(55-5-2)41(28-35)58(52,53)56-48/h6-28,45H,4-5H2,1-3H3,(H,49,50,51)

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H38N3NaO8S2
Molecular Weight 823.2
AlogP 9.12
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 145.52
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 6661-40-1
NORMAN SUSDAT
CONTENTS