Molecule ID: 9270

IUPAC Name: [(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Description: The molecule is a steroid ester and a terminal acetylenic compound. It has a role as an estrogen receptor modulator, a contraceptive drug and a synthetic oral contraceptive. It derives from an ethynodiol.

SMILES: C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C

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

InChI: InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 3.9