20411 <common-name>Virginiamycin S1</common-name> <description nil="true"/> <cas>23152-29-6</cas> <pubchem-id>5388936</pubchem-id> <chemical-formula>C43H49N7O10</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">2016-05-22T06:00:10Z</created-at> <updated-at type="dateTime">2026-05-14T18:10:34Z</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>DB04805</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@@]12CCCN1C(=O)[C@@]([H])(CC)N=C(O)[C@@]([H])(N=C(O)C1=C(O)C=CC=N1)C([H])(C)OC(=O)[C@@]([H])(N=C(O)C1([H])CC(=O)CCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N(C)C2=O)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C43H49N7O10</moldb-formula> <moldb-inchi>InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25?,29-,30+,31?,32+,34+,35+/m1/s1</moldb-inchi> <moldb-inchikey>FEPMHVLSLDOMQC-ZVGMWUGDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">823.904</moldb-average-mass> <moldb-mono-mass type="decimal">823.354090806</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.85</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4534976</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>CHEM019306</chemdb-id> <dsstox-id>DTXSID0046856</dsstox-id> <toxcast-id>46856</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00011660</susdat-id> <iupac>N-[(3S,6S,12R,15S,16R,19S,22S)-3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide</iupac> <moldb-polar-surface-area>235.18999999999997</moldb-polar-surface-area> <moldb-refractivity>214.8023000000001</moldb-refractivity> <moldb-polarizability>83.88804429853107</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>13</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>3.162628746092391</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.2071097408866094</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>2.68</moldb-alogps-logp> <moldb-alogps-logs>-4.28</moldb-alogps-logs> <moldb-alogps-solubility>4.36e-02 g/l</moldb-alogps-solubility> </compound>