Molecule ID: 52921623

IUPAC Name: 2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]acetic acid

Description: The molecule is a steroid acid comprising (20R)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a 3-oxo-Delta(4) steroid, a steroid acid and a monocarboxylic acid.

SMILES: C[C@@H](OCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

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

InChI: InChI=1S/C23H34O4/c1-14(27-13-21(25)26)18-6-7-19-17-5-4-15-12-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,25,26)/t14-,17+,18-,19+,20+,22+,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 4.3