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keto-itraconazole

chemical compound
ChemicalSubstance group_of_stereoisomers Q27287639
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keto-itraconazole

Summary

keto-itraconazole is a group of stereoisomers[1].

Key Facts

  • keto-itraconazole's instance of is recorded as group of stereoisomers[2].
  • keto-itraconazole's CAS Registry Number is recorded as 112560-33-5[3].
  • keto-itraconazole's canonical SMILES is recorded as CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl[4].
  • keto-itraconazole's InChI is recorded as InChI=1S/C35H36Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-24,31H,13-16,18-20H2,1-2H3/t24?,31-,35-/m1/s1[5].
  • keto-itraconazole's InChIKey is recorded as GZEZATDDANETAV-CEAPFGRNSA-N[6].
  • keto-itraconazole's chemical formula is recorded as C₃₅H₃₆Cl₂N₈O₅[7].
  • keto-itraconazole's subclass of is recorded as chemical compound[8].
  • keto-itraconazole's UNII is recorded as R12K4F9DN6[9].
  • keto-itraconazole's ChemSpider ID is recorded as 52083594[10].
  • keto-itraconazole's PubChem CID is recorded as 53865186[11].
  • keto-itraconazole's isomeric SMILES is recorded as CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5COC@@(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)ClC@@(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl">[12].
  • keto-itraconazole's mass is recorded as {'unit': 'http://www.wikidata.org/entity/Q483261', 'amount': '+718.219'}[13].
  • keto-itraconazole's SureChEMBL ID is recorded as 10668839[14].
  • keto-itraconazole's DSSTox substance ID is recorded as DTXSID00662046[15].
  • keto-itraconazole's DSSTOX compound identifier is recorded as DTXCID70612795[16].
  • keto-itraconazole's UniChem compound ID is recorded as 26984139[17].

References

Programmatic citations — every numbered marker resolves to a verifiable graph row below.

Direct Wikidata claims

  1. [2] ↑ . wikidata.org.
  2. [3] ↑ . Global Substance Registration System. Retrieved . wikidata.org.
  3. [4] ↑ . PubChem. Retrieved . wikidata.org.
  4. [5] ↑ . PubChem. Retrieved . wikidata.org.
  5. [6] ↑ . PubChem. Retrieved . wikidata.org.
  6. [7] ↑ . PubChem. Retrieved . wikidata.org.
  7. [8] ↑ . wikidata.org.
  8. [9] ↑ . Global Substance Registration System. Retrieved . wikidata.org.
  9. [10] ↑ . Q2311683. Retrieved . wikidata.org.
  10. [11] ↑ . PubChem. Retrieved . wikidata.org.
  11. [12] ↑ . PubChem. Retrieved . wikidata.org.
  12. [13] ↑ . PubChem. Retrieved . wikidata.org.
  13. [14] ↑ . wikidata.org.
  14. [15] ↑ . wikidata.org.
  15. [16] ↑ . wikidata.org.
  16. [17] ↑ . UniChem. wikidata.org.

Class ancestry

  1. [1] ↑ . Wikidata. wikidata.org.

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