Molecule ID: 10258116

IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Description: The molecule is a hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has a role as a vitamin D receptor agonist and an antineoplastic agent. It is a member of D3 vitamins, a deuterated compound, a hydroxycalciol, an organofluorine compound and a tetrol.

SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

SELFIES: [C][=C][/C][=Branch2][Branch1][S][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring2][=Branch2][C@@H1][Branch2][Ring1][#Branch2][C][C][#C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][#C][Ring2][Ring1][O][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring2][Branch2][O]

InChI: 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

Molecular Properties:
- Polar Surface Area: 80.9 Ų
- LogP: 6.5