Molecule ID: 6918261

IUPAC Name: (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

Description: The molecule is a 17beta-hydroxy steroid that is 17beta-estradiol in the the hydrogen at the 11beta position has been replaced by a p-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl group. RU 58668 is a pure anti-estrogen that downregulates estrogen receptor expression (IC50 = 0.04 nM). It has a role as an antineoplastic agent, an anti-estrogen and an estrogen receptor antagonist. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, a sulfone, an organofluorine compound and an aromatic ether.

SMILES: C[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O

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

InChI: InChI=1S/C34H43F5O5S/c1-32-21-28(31-26-13-9-24(40)20-23(26)8-12-27(31)29(32)14-15-30(32)41)22-6-10-25(11-7-22)44-17-3-2-4-18-45(42,43)19-5-16-33(35,36)34(37,38)39/h6-7,9-11,13,20,27-31,40-41H,2-5,8,12,14-19,21H2,1H3/t27-,28+,29-,30-,31+,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 92.2 Ų
- LogP: 8.0