vitamin D3

Ligand id: 2747

Name: vitamin D3

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 20.23
Molecular weight 384.34
XLogP 9.9
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
Approved drug? Yes
IUPAC Name
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Synonyms
cholecalciferol
Database Links
BindingDB Ligand 50147583
CAS Registry No. 67-97-0
ChEMBL Ligand CHEMBL432780
DrugBank Ligand DB00169
PubChem CID 10883523
Search Google for chemical match using the InChIKey QYSXJUFSXHHAJI-QWSSABAFSA-N
Search Google for chemicals with the same backbone QYSXJUFSXHHAJI
Search UniChem for chemical match using the InChIKey QYSXJUFSXHHAJI-QWSSABAFSA-N
Search UniChem for chemicals with the same backbone QYSXJUFSXHHAJI
Wikipedia Cholecalciferol
Comments
Vitamin D3 is one of five forms of vitamin D. It is an inactive steroid molecule with one ring open (secosteroid). Vitamin D3 is converted to bioactive calcitriol by successive hydroxylations in the liver and kidney.