falecalcitriol   Click here for help

GtoPdb Ligand ID: 2781

Synonyms: calcitriol hexafluoride | F6-1α,25(OH)2D3 | ST-630
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 60.69
Molecular weight 524.27
XLogP 8.75
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC1CC(O)C(=C)C(=CC=C2CCCC3(C2CCC3C(CCCC(C(F)(F)F)(C(F)(F)F)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](CCCC(C(F)(F)F)(C(F)(F)F)O)C)C)/C1
InChI InChI=1S/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
InChI Key XPYGGHVSFMUHLH-UUSULHAXSA-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)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-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
7103 falecalcitriol
Synonyms Click here for help
calcitriol hexafluoride | F6-1α,25(OH)2D3 | ST-630
Database Links Click here for help
CAS Registry No. 83805-11-2
ChEMBL Ligand CHEMBL2106158
GtoPdb PubChem SID 135650250
LIPID MAPS LMST03020089
PubChem CID 5282190
Search Google for chemical match using the InChIKey XPYGGHVSFMUHLH-UUSULHAXSA-N
Search Google for chemicals with the same backbone XPYGGHVSFMUHLH
Search PubMed clinical trials falecalcitriol
Search PubMed titles falecalcitriol
Search PubMed titles/abstracts falecalcitriol
UniChem Compound Search for chemical match using the InChIKey XPYGGHVSFMUHLH-UUSULHAXSA-N
UniChem Connectivity Search for chemical match using the InChIKey XPYGGHVSFMUHLH-UUSULHAXSA-N
Wikipedia Falecalcitriol