SODIUM 5-(TERT-BUTYL)-2-[[4-[[4-(TERT-BUTYL)PHENYL]AMINO]-9,10-DIHYDRO-5,8-DIHYDROXY-9,10-DIOXOANTHRACEN-1-YL]AMINO]BENZENESULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID201003057

Structure

InChI Key LYQIEAINLLYXME-UHFFFAOYSA-M
Smiles [Na+].O=C1C=2C(O)=CC=C(O)C2C(=O)C=3C(=CC=C(NC4=CC=C(C=C4)C(C)(C)C)C13)NC5=CC=C(C=C5S(=O)(=O)[O-])C(C)(C)C
InChI
InChI=1/C34H34N2O7S.Na/c1-33(2,3)18-7-10-20(11-8-18)35-22-13-14-23(36-21-12-9-19(34(4,5)6)17-26(21)44(41,42)43)28-27(22)31(39)29-24(37)15-16-25(38)30(29)32(28)40;/h7-17,35-38H,1-6H3,(H,41,42,43);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N2O7S
Molecular Weight 636.19
AlogP 3.57
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 155.86
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 83006-68-2
NORMAN SUSDAT
PubChem 3019111
CONTENTS