(4R-(4ALPHA,5ALPHA,6BETA,7BETA))-3,3'-((TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL)-BIS(METHYLENE))BIS(N-1H-BENZIMIDAZOL-2-YLBENZAMIDE)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30171494

Structure

InChI Key UWSVAGUSMAEUKO-QHQGJXSCSA-N
Smiles O=C(N=c1[nH]c2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)N=c4[nH]c5ccccc5[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChI
InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H44N8O5
Molecular Weight 824.34
AlogP 8.09
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 186.55
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 183854-21-9
NORMAN SUSDAT
PubChem 444672
CONTENTS