seocalcitol

Ligand Id: 2777
Ligand name seocalcitol

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 60.69
Molecular weight 454.34
XLogP 7.03
No. Lipinski's rules broken 1

Molecular properties generated using the CDK


Classification
Compound class Synthetic organic
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
International Nonproprietary Names
INN number INN
7666 seocalcitol
Synonyms
EB 1089
EB1089
Database Links
CAS Registry No. 134404-52-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1908376
DrugBank Ligand DB04258
PubChem CID 5288149
RCSB PDB Ligand EB1
Search Google for chemical match using the InChIKey LVLLALCJVJNGQQ-SEODYNFXSA-N
Search Google for chemicals with the same backbone LVLLALCJVJNGQQ
Search PubMed clinical trials seocalcitol
Search PubMed titles seocalcitol
Search PubMed titles/abstracts seocalcitol
Comments
The is some ambiguity in the literature and in other databases as to the exact stereochemistry of seocalcitol. Our structure is the same as the ChEMBL entry linked to above, and matches the PubChem entry with the highest number of same-stucture matches. Other representations in PubChem are CID 6435810, CID 20055510 and CID 46936934.