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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL91690
CHEMBL91690
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C34H59NO15

Additional synonyms for CHEMBL91690 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC[C@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](C[C@H] ...
Download SMILES
Standard InChI InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48 ...
Download InChI
Standard InChI Key UVBUBMSSQKOIBE-ZWKVXHQASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL91690

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
721.8 721.3885 2.56 29 288.51 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 8 3 16 9 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.64 9.24 2.24 -3.23 0 50 0.04

Structural Alerts

There are 10 structural alerts for CHEMBL91690. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UVBUBMSSQKOIBE-ZWKVXHQASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL91690



ACToR 116355-83-0
eMolecules 10223666
EPA CompTox Dashboard DTXSID6020644
PubChem 62314
SureChEMBL SCHEMBL182919
ZINC ZINC000026662044

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