19795 <common-name>Gramicidin S</common-name> <description nil="true"/> <cas>113-73-5</cas> <pubchem-id>73357</pubchem-id> <chemical-formula>C60H92N12O10</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">2016-05-22T05:27:33Z</created-at> <updated-at type="dateTime">2026-05-20T19:26:06Z</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>[H][C@@]12CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCCN)N=C(O)[C@@]([H])(N=C(O)[C@]1([H])CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCCN)N=C(O)[C@@]([H])(N=C2O)C(C)C)C(C)C</moldb-smiles> <moldb-formula>C60H92N12O10</moldb-formula> <moldb-inchi>InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1</moldb-inchi> <moldb-inchikey>IUAYMJGZBVDSGL-XNNAEKOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1141.47</moldb-average-mass> <moldb-mono-mass type="decimal">1140.70593721</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>66085</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>CHEM018690</chemdb-id> <dsstox-id>DTXSID6046008</dsstox-id> <toxcast-id>46008</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00011540</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>353.38000000000005</moldb-polar-surface-area> <moldb-refractivity>312.5245999999999</moldb-refractivity> <moldb-polarizability>122.64851314737905</moldb-polarizability> <moldb-rotatable-bond-count>16</moldb-rotatable-bond-count> <moldb-acceptor-count>20</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>3.0768081227540556</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>2</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>2.57</moldb-alogps-logp> <moldb-alogps-logs>-4.85</moldb-alogps-logs> <moldb-alogps-solubility>1.60e-02 g/l</moldb-alogps-solubility> </compound>