E133

Search structure
Status: Approved (2019)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: H3R47K3TBD

Structure
InChI Key YVNQAIFQFWTPLQ-UHFFFAOYSA-N
Smile CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1
InChI
InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H49N3O7S2
Molecular Weight 832.06
AlogP 9.31
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 139.08
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 59.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL423337
FDA SRS H3R47K3TBD
PubChem 44353546
ChEMBL CHEMBL4301898
EPA CompTox DTXSID2047012
FDA SRS H3R47K3TBD
PubChem 44353546
SureChEMBL SCHEMBL19792833
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