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
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(O)C(=C)C(=CC=C2CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)C1
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
InChI Key BJYLYJCXYAMOFT-RSFVBTMBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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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Tocris
Tacalcitol
Cat. No. 4157