maxacalcitol

Ligand id: 2784

Name: maxacalcitol

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 69.92
Molecular weight 418.31
XLogP 4.38
No. Lipinski's rules broken 0

Molecular properties generated using the CDK
Classification
Compound class Metabolite or derivative
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-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
7438 maxacalcitol
Synonyms
22-oxa-1α,25(OH)2D3 | 22-oxacalcitriol | OCT
Database Links
CAS Registry No. 103909-75-7 (source: Scifinder)
ChEMBL Ligand CHEMBL333950
GtoPdb PubChem SID 135651387
PubChem CID 6398761
RCSB PDB Ligand MCZ
Search Google for chemical match using the InChIKey DTXXSJZBSTYZKE-ZDQKKZTESA-N
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Search UniChem for chemical match using the InChIKey DTXXSJZBSTYZKE-ZDQKKZTESA-N
Search UniChem for chemicals with the same backbone DTXXSJZBSTYZKE

Product suppliers

Tocris
22-Oxacalcitriol
Cat. No. 4160