Molecule ID: 40561833

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

Description: The molecule is a steroid sulfate oxoanion that is the conjugate base of 17alpha-ethynylestradiol 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 17alpha-ethynylestradiol 3-sulfate.

SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)[O-])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][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][O][C@H1][Ring1][#C][C][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C]

InChI: InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-1/t16-,17-,18+,19+,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 95.0 Ų
- LogP: 3.0