ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL355602
CHEMBL355602
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H34O5

Additional synonyms for CHEMBL355602 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC[C@](C)(O)\C=C\C1[C@@H](C\C=C/CCCC(=O)O)[C@@H](O)CC1=O
Standard InChI InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-1 ...
Download InChI
Standard InChI Key CTXLUMAOXBULOZ-KOEFSBSLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL355602

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
366.5 366.2406 3.64 12 94.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.76 - 1.85 -.76 0 26 0.36

Structural Alerts

There are 5 structural alerts for CHEMBL355602. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CTXLUMAOXBULOZ-KOEFSBSLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL355602



PubChem 44378879

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/CTXLUMAOXBULOZ-KOEFSBSLSA-N spacer
spacer