342455 <common-name>2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6h-benzo[c][1]benzothiepin-3-yl)propanoate</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>3067068</pubchem-id> <chemical-formula>C25H28O3S</chemical-formula> <weight>408.6</weight> <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">2026-08-31T03:24:25Z</created-at> <updated-at type="dateTime">2026-08-31T03:24:25Z</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(C1=CC2=C(C=C1)C(=O)C3CCCCC3CS2)C(=O)OCCC4=CC=CC=C4</moldb-smiles> <moldb-formula>C25H28O3S</moldb-formula> <moldb-inchi>InChI=1S/C25H28O3S/c1-17(25(27)28-14-13-18-7-3-2-4-8-18)19-11-12-22-23(15-19)29-16-20-9-5-6-10-21(20)24(22)26/h2-4,7-8,11-12,15,17,20-21H,5-6,9-10,13-14,16H2,1H3</moldb-inchi> <moldb-inchikey>YMNUQLHCSOVTHI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">408.1759159</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>6.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM338348</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6h-benzo[c][1]benzothiepin-3-yl)propanoate</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom nil="true"/> <superklass nil="true"/> <klass nil="true"/> <subklass nil="true"/> </compound>