Molecule ID: 9046

IUPAC Name: (8R,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

Description: The molecule is a 17-hydroxy steroid and a terminal acetylenic compound. It has a role as a xenoestrogen. It derives from a 17beta-estradiol.

SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C

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

InChI: InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 29.5 Ų
- LogP: 5.3