45092 <common-name>Efrotomycin</common-name> <description nil="true"/> <cas>56592-32-6</cas> <pubchem-id nil="true"/> <chemical-formula>C59H88N2O20</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">2016-06-03T11:31:15Z</created-at> <updated-at type="dateTime">2026-04-14T18:14:51Z</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>DB11401</drugbank-id> <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>[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C1OC(O)(C(CC)C(O)=NC\C([H])=C(/[H])\C(\[H])=C(/C)C(OC)C(C)C2OC(\C([H])=C(/[H])\C(\[H])=C(/[H])C([H])=C(C)C(=O)C3=C(O)N(C)C=CC3=O)C(O)C2O)C(O)C(OC2OC(C)C(OC3OC(C)C(OC)C(O)C3OC)C(OC)C2O)C1(C)C</moldb-smiles> <moldb-formula>C59H88N2O20</moldb-formula> <moldb-inchi>InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+</moldb-inchi> <moldb-inchikey>UKJUBQQKUQHKQI-OUYMVFBDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1145.347</moldb-average-mass> <moldb-mono-mass type="decimal">1144.593043242</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4940713</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>CHEM043987</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>Zweckverband Landeswasserversorgung Langenau</stoff-ident-origin> <stoff-ident-id>SI00004595</stoff-ident-id> <susdat-id>NS00004007</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>303.88</moldb-polar-surface-area> <moldb-refractivity>313.6470999999998</moldb-refractivity> <moldb-polarizability>124.53315195085875</moldb-polarizability> <moldb-rotatable-bond-count>24</moldb-rotatable-bond-count> <moldb-acceptor-count>22</moldb-acceptor-count> <moldb-donor-count>8</moldb-donor-count> <moldb-pka-strongest-acidic>5.303653126698871</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.959474832113247</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>5.01</moldb-alogps-logp> <moldb-alogps-logs>-4.84</moldb-alogps-logs> <moldb-alogps-solubility>1.66e-02 g/l</moldb-alogps-solubility> </compound>