32713 <common-name>Bn-NCC-2</common-name> <description nil="true"/> <cas>173740-47-1</cas> <pubchem-id nil="true"/> <chemical-formula>C40H48N4O13</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">2016-05-26T02:46:41Z</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(CCOC3OC(CO)C(O)C(O)C3O)C(C)=C(N1)C=O)=C2C</moldb-smiles> <moldb-formula>C40H48N4O13</moldb-formula> <moldb-inchi>InChI=1S/C40H48N4O13/c1-6-19-15(2)23(44-38(19)53)11-22-17(4)21(7-8-28(47)48)32(42-22)30-31(39(54)55)35(50)29-18(5)24(43-33(29)30)12-25-20(16(3)26(13-45)41-25)9-10-56-40-37(52)36(51)34(49)27(14-46)57-40/h6,13,23,27,30-31,34,36-37,40-43,46,49,51-52H,1,7-12,14H2,2-5H3,(H,44,53)(H,47,48)(H,54,55)</moldb-inchi> <moldb-inchikey>KHUYAPOQDBVQNV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">792.8281</moldb-average-mass> <moldb-mono-mass type="decimal">792.321787642</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>CHEM031608</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>284.59</moldb-polar-surface-area> <moldb-refractivity>205.50820000000004</moldb-refractivity> <moldb-polarizability>83.4569960204096</moldb-polarizability> <moldb-rotatable-bond-count>16</moldb-rotatable-bond-count> <moldb-acceptor-count>13</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>3.660262605208262</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>1.6924571772937897</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>1.60</moldb-alogps-logp> <moldb-alogps-logs>-3.83</moldb-alogps-logs> <moldb-alogps-solubility>1.18e-01 g/l</moldb-alogps-solubility> </compound>