Molecule ID: 25200495

IUPAC Name: 3-[(1S,2S,4aS,4bR,10aR)-2-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]propanoate

Description: The molecule is the conjugate base of testolic acid; major species at pH 7.3. It is a conjugate base of a testolic acid.

SMILES: C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]1CCC(=O)[O-]

SELFIES: [C][C@][Branch1][C][O][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 2.7