32712 <common-name>Bn-NCC-1</common-name> <description nil="true"/> <cas>152571-56-7</cas> <pubchem-id nil="true"/> <chemical-formula>C37H40N4O11</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">2016-05-26T02:46:39Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:18Z</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>CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C</moldb-smiles> <moldb-formula>C37H40N4O11</moldb-formula> <moldb-inchi>InChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)</moldb-inchi> <moldb-inchikey>GVQYIMKPSDOTAH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">716.7337</moldb-average-mass> <moldb-mono-mass type="decimal">716.269358142</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM031607</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 nil="true"/> <moldb-polar-surface-area>248.80999999999995</moldb-polar-surface-area> <moldb-refractivity>188.59050000000008</moldb-refractivity> <moldb-polarizability>75.03668753983011</moldb-polarizability> <moldb-rotatable-bond-count>17</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>3.5111296539601886</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>1.690515388225194</moldb-pka-strongest-basic> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>2.52</moldb-alogps-logp> <moldb-alogps-logs>-4.54</moldb-alogps-logs> <moldb-alogps-solubility>2.05e-02 g/l</moldb-alogps-solubility> </compound>