RGI-7000

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII WX671898JF

Structure

InChI Key VQFKFAKEUMHBLV-BYSUZVQFSA-N
Smiles CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChI
InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H99NO9
Molecular Weight 858.34
AlogP 10.48
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 44.0
Polar Surface Area 168.94
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 60.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - 350 - -

Related Entries

Cross References

Resources Reference
ChEBI 466659
ChEMBL CHEMBL384200
DrugBank DB12232
FDA SRS WX671898JF
PDB AGH
SureChEMBL SCHEMBL512949
ZINC ZINC000087496076
CONTENTS