falecalcitriol   Click here for help

GtoPdb Ligand ID: 2781

Synonyms: calcitriol hexafluoride | F6-1α,25(OH)2D3 | ST-630
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 8
Topological polar surface area 60.69
Molecular weight 524.27
XLogP 8.75
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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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