<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">346873</id>
  <title nil="true"/>
  <common-name>(2s,3s,4s,5r,6s)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-[(2r)-2-hydroxy-2-phenylethyl]amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid</common-name>
  <description>(2s,3s,4s,5r,6s)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-[(2r)-2-hydroxy-2-phenylethyl]amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is a compound with the formula C27H32N4O9S. With an average molecular weight of 588.60 g/mol, (2s,3s,4s,5r,6s)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-[(2r)-2-hydroxy-2-phenylethyl]amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is a heavy molecule.</description>
  <cas>1365244-69-4</cas>
  <pubchem-id>91810676</pubchem-id>
  <chemical-formula>C27H32N4O9S</chemical-formula>
  <weight>588.6</weight>
  <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">2026-08-31T10:25:29Z</created-at>
  <updated-at type="dateTime">2026-08-31T10:25:29Z</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>C1=CC=C(C=C1)C(CN(CCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)OC4C(C(C(C(O4)C(=O)O)O)O)O)O</moldb-smiles>
  <moldb-formula>C27H32N4O9S</moldb-formula>
  <moldb-inchi>InChI=1S/C27H32N4O9S/c28-27-30-18(14-41-27)12-20(33)29-17-8-6-15(7-9-17)10-11-31(13-19(32)16-4-2-1-3-5-16)40-26-23(36)21(34)22(35)24(39-26)25(37)38/h1-9,14,19,21-24,26,32,34-36H,10-13H2,(H2,28,30)(H,29,33)(H,37,38)/t19-,21-,22-,23+,24-,26-/m0/s1</moldb-inchi>
  <moldb-inchikey>PPZPAYKGJINYBZ-FBZAMZGSSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">588.1889998</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>-1.6</logp>
  <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>CHEM342766</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>(2s,3s,4s,5r,6s)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-[(2r)-2-hydroxy-2-phenylethyl]amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic oxygen compounds</superklass>
  <klass>Organooxygen compounds</klass>
  <subklass>Carbohydrates and carbohydrate conjugates</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0297221</sync-id>
  <structure-inchikey>PPZPAYKGJINYBZ-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000000004400000000800000400000000002100000000100000000100000000100000000000200040000000000002004000000000000000000000000400800000000020080400002000000000000000020800010000300000008000000000000000000010000000010040000004000040004000000000080000000000000100004040000000440800000000000000080001000000100000000001008408000000000000010000000002400080000000000010000004000000100000000000000000001000400000000000000000000008020000000000000000228000000000200008000080001080140000000000640000001000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>7034c0208d12864189801b708138a2001880140885052060043d20608224e84c7c060050138000000900412800c00000046002a4e0dd32250364647940a04010c7110c411a9054a00090107012722310080485d853211f33400404624c2249840c28052f0048022161180681ddb4024c20868070010de10671180e6002790002504418184ef0820918061252c92c008a391d181644409e8a500c083068c004c440d3301300b0c1300a048960057d35124ac000038941085018004a304cc88212a00002b604d80b3201808484751142990c010010034050200d600224280003049010491098c1012413080011591a208600500430d0c2840e110891805a000606</structure-pattern-fingerprint>
  <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAApAAAALAAAAIABBkBoAAAAAwMBBkBoAAAA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</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:45:30Z</structure-indexed-at>
</compound>
