<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-08-30 17:07:10 UTC</creation_date>
  <update_date>2026-08-30 17:07:10 UTC</update_date>
  <accession/>
  <common_name>(4r,4ar,7s,7ar,12bs)-9-(2,4-dinitrophenoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol</common_name>
  <class>SmallMolecule</class>
  <description>(4r,4ar,7s,7ar,12bs)-9-(2,4-dinitrophenoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is a chemical compound with the formula C23H21N3O7. It has an average molecular weight of 451.40 g/mol.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C23H21N3O7</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight>451.13795</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>58534-70-6</cas_registry_number>
  <smiles>CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-])OC3C(C=C4)O</smiles>
  <inchi>InChI=1S/C23H21N3O7/c1-24-9-8-23-14-4-5-17(27)22(23)33-21-19(6-2-12(20(21)23)10-15(14)24)32-18-7-3-13(25(28)29)11-16(18)26(30)31/h2-7,11,14-15,17,22,27H,8-10H2,1H3/t14-,15+,17-,22-,23-/m0/s1</inchi>
  <inchikey>LRGWIFMZKBJNGI-KARMISDFSA-N</inchikey>
  <taxonomy>
    <kingdom/>
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    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>2.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>mono_mass</kind>
      <value>451.13795</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-])OC3C(C=C4)O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C23H21N3O7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C23H21N3O7/c1-24-9-8-23-14-4-5-17(27)22(23)33-21-19(6-2-12(20(21)23)10-15(14)24)32-18-7-3-13(25(28)29)11-16(18)26(30)31/h2-7,11,14-15,17,22,27H,8-10H2,1H3/t14-,15+,17-,22-,23-/m0/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>LRGWIFMZKBJNGI-KARMISDFSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
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  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7226b33900&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>5745390</pubchem_compound_id>
  <chembl_id/>
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  <biocyc_id/>
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  <wikipidia/>
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</compound>
