17920 <common-name>Novobiocin sodium</common-name> <description nil="true"/> <cas>1476-53-5</cas> <pubchem-id nil="true"/> <chemical-formula>C31H35N2NaO11</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">2016-05-22T03:44:29Z</created-at> <updated-at type="dateTime">2026-04-05T18:35:26Z</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>[Na+].[H][C@]1(O)[C@]([H])(OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C([O-])C(CC=C(C)C)=C2)C(=O)O3)OC(C)(C)[C@]([H])(OC)[C@@]1([H])OC(O)=N</moldb-smiles> <moldb-formula>C31H35N2NaO11</moldb-formula> <moldb-inchi>InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1/t23-,25+,26-,29-;/m1./s1</moldb-inchi> <moldb-inchikey>WWPRGAYLRGSOSU-RNROJPEYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">634.614</moldb-average-mass> <moldb-mono-mass type="decimal">634.21385424</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>CHEM016815</chemdb-id> <dsstox-id>DTXSID9023386</dsstox-id> <toxcast-id>23386</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00081203</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>199.91999999999993</moldb-polar-surface-area> <moldb-refractivity>180.0</moldb-refractivity> <moldb-polarizability>64.17344378262513</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>11</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>-3.272941127898666</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>11.110744153502893</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>3.48</moldb-alogps-logp> <moldb-alogps-logs>-4.53</moldb-alogps-logs> <moldb-alogps-solubility>1.88e-02 g/l</moldb-alogps-solubility> </compound>