vitamin D3   

GtoPdb Ligand ID: 2747

Synonyms: cholecalciferol
vitamin D3 is an approved drug
Comment: 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.
2D Structure
Click here for structure editor
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
SMILES / InChI / InChIKey
Canonical SMILES CC(CCCC(C1CCC2C1(C)CCCC2=CC=C1CC(O)CCC1=C)C)C
Isomeric SMILES CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C
InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26?,27-/m1/s1
InChI Key QYSXJUFSXHHAJI-QWSSABAFSA-N