Molecule ID: 122391274

IUPAC Name: [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfate

Description: The molecule is a steroid sulfate oxoanion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-sulfate, obtained by deprotonation of the sulfo group. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate base of a 2-hydroxy-17beta-estradiol 3-sulfate.

SMILES: C[C@]12CC[C@@H]3c4cc([O-])c(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O

SELFIES: [C][C@][C][C][C@@H1][C][=C][C][Branch1][C][O-1][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][N][C][C][C@H1][Ring1][S][C@@H1][Ring2][Ring1][Ring2][C][C][C@@H1][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C18H24O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,17,19-20H,2-7H2,1H3,(H,21,22,23)/p-1/t11-,12+,14-,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: 3.0