PROPAN-2-YL [(4R,6R)-6-{2-[2-(4-FLUOROPHENYL)-3-PHENYL-4-(PHENYLCARBAMOYL)-5-(PROPAN-2-YL)-1H-PYRROL-1-YL]ETHYL}-2,2-DIMETHYL-1,3-DIOXAN-4-YL]ACETATE

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

Structure

InChI Key PMUDRANUCKOQOE-ROJLCIKYSA-N
Smiles CC(C)OC(=O)C[C@H]1C[C@@H](CCn2c(C(C)C)c(C(=O)Nc3ccccc3)c(c2-c2ccc(F)cc2)-c2ccccc2)OC(C)(C)O1
InChI
InChI=1S/C39H45FN2O5/c1-25(2)36-35(38(44)41-30-15-11-8-12-16-30)34(27-13-9-7-10-14-27)37(28-17-19-29(40)20-18-28)42(36)22-21-31-23-32(47-39(5,6)46-31)24-33(43)45-26(3)4/h7-20,25-26,31-32H,21-24H2,1-6H3,(H,41,44)/t31-,32-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H45F1N2O5
Molecular Weight 640.33
AlogP 9.36
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 82.28
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 1112262-71-1
NORMAN SUSDAT
PubChem 56949544
ChemSpider 57581282.0
CONTENTS