PM-00104

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Synonyms
Status
Molecule Category Free-form
UNII C21EZR41AY
EPA CompTox DTXSID0044026

Structure

InChI Key VPAHZSUNBOYNQY-DLVGLDQCSA-N
Smiles COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](O)[C@H](C2)N1C)OCO5
InChI
InChI=1S/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/b10-9+/t24-,25-,26-,30-,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H38F3N3O8
Molecular Weight 709.72
AlogP 4.72
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 130.03
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL4297453
DrugBank DB12454
FDA SRS C21EZR41AY
PubChem 16061448
SureChEMBL SCHEMBL7975282
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