45728 <common-name>1,1-dimethylethyl 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-(4R,6R)-1,3-dioxane-4-acetate, tert-butyl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1</common-name> <description nil="true"/> <cas>125971-95-1</cas> <pubchem-id>4080467</pubchem-id> <chemical-formula>C40H47FN2O5</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T12:25:46Z</created-at> <updated-at type="dateTime">2026-03-26T19:35:33Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CC(C)C1=C(C(O)=NC2=CC=CC=C2)C(=C(N1CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1)C1=CC=C(F)C=C1)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C40H47FN2O5</moldb-formula> <moldb-inchi>InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)</moldb-inchi> <moldb-inchikey>NPPZOMYSGNZDKY-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">654.823</moldb-average-mass> <moldb-mono-mass type="decimal">654.346900784</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>3295246</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM044623</chemdb-id> <dsstox-id>DTXSID70436296</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006600</stoff-ident-id> <susdat-id>NS00001342</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>82.28000000000002</moldb-polar-surface-area> <moldb-refractivity>189.73520000000008</moldb-refractivity> <moldb-polarizability>73.80198732556244</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>5.128993926263163</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>0.7556267249491584</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>7.47</moldb-alogps-logp> <moldb-alogps-logs>-7.04</moldb-alogps-logs> <moldb-alogps-solubility>5.94e-05 g/l</moldb-alogps-solubility> </compound>