2-[4-[[[4-[2,5-DIHYDRO-2-OXO-5-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]-4-OXAZOLYL]PHENOXY]ACETYL]AMINO]PHENYL]-1-OCTADECYL-1H-BENZIMIDAZOLE-5-SULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60988739

Structure

InChI Key DRCNWDNZGJQRLE-UHFFFAOYSA-N
Smiles O=C1N=C(C=2C=CC(OCC(=O)NC=3C=CC(=CC3)C4=NC5=CC(=CC=C5N4CCCCCCCCCCCCCCCCCC)S(=O)(=O)O)=CC2)C(O1)SC6=NN=NN6C=7C=CC=CC7
InChI
InChI=1/C49H58N8O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33-56-43-32-31-41(66(60,61)62)34-42(43)51-46(56)37-23-27-38(28-24-37)50-44(58)35-63-40-29-25-36(26-30-40)45-47(64-49(59)52-45)65-48-53-54-55-57(48)39-21-18-17-19-22-39/h17-19,21-32,34,47H,2-16,20,33,35H2,1H3,(H,50,58)(H,60,61,62)

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H58N8O7S2
Molecular Weight 934.39
AlogP 11.26
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 27.0
Polar Surface Area 192.78
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 68978-46-1
NORMAN SUSDAT
PubChem 3017899
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