Term: | gemini-0097 |
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Accession: | CHEBI:139244
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Definition: | A hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. |
Synonyms: | exact_synonym: | (1R,3S,5Z)-4-methylidene-5-[(2E)-2-{(1R,3aS,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-((2)H3)methyl-2-(trifluoromethyl)(11,11,11-(2)H3)undec-3-yn-6-yl]octahydro-4H-inden-4-ylidene}ethylidene]cyclohexane-1,3-diol |
| related_synonym: | (20R)-1alpha,25-dihydroxy-21-(3-hydroxy-3-trifluoromethyl-4,4,4-trifluoro-but-1-ynyl)-26,26,26,27,27,27-hexadeuterocholecalciferol; CHEMBL3220718; Formula=C32H44F6O4; InChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1/i2D3,3D3; InChIKey=VSOWXEHVBCDXAY-CVRMBSQLSA-N; SMILES=C1[C@]2([C@](/C(=C/C=C/3\\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C; gemini0097 |
| xref: | PMID:19138995; PMID:22180837; PMID:26681795; Pubchem:242615376; Pubchem:90667288; Reaxys:19881409 |
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