S-EMCA

Ligand id: 7048

Name: S-EMCA

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 97.99
Molecular weight 450.33
XLogP 5.25
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
Synonyms
6α-ethyl-23(S)-methyl-cholic acid | INT-777
Database Links
CAS Registry No. 1199796-29-6 (source: Scifinder)
ChEMBL Ligand CHEMBL567640
PubChem CID 45483949
Search Google for chemical match using the InChIKey NPBCMXATLRCCLF-IRRLEISYSA-N
Search Google for chemicals with the same backbone NPBCMXATLRCCLF
Search UniChem for chemical match using the InChIKey NPBCMXATLRCCLF-IRRLEISYSA-N
Search UniChem for chemicals with the same backbone NPBCMXATLRCCLF