tacalcitol   Click here for help

GtoPdb Ligand ID: 2780

Synonyms: 1α,24(OH)2D3 | 1,24-dihydroxyvitamin D3 | TV-02H
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 60.69
Molecular weight 416.33
XLogP 6.41
No. Lipinski's rules broken 1
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Isomeric SMILES O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1
InChI InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
6822 tacalcitol
Synonyms Click here for help
1α,24(OH)2D3 | 1,24-dihydroxyvitamin D3 | TV-02H
Database Links Click here for help
CAS Registry No. 57333-96-7 (source: Scifinder)
ChEMBL Ligand CHEMBL2105611
DrugCentral Ligand 4727
GtoPdb PubChem SID 135651286
PubChem CID 5283734
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Tacalcitol (links to external site)
Cat. No. 4157