Molecule ID: 52921635

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

Description: The molecule is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7alpha-position. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.

SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](SCCC(=O)O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

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

InChI: InChI=1S/C24H34O4S/c1-14(25)17-4-5-18-22-19(7-10-24(17,18)3)23(2)9-6-16(26)12-15(23)13-20(22)29-11-8-21(27)28/h12,17-20,22H,4-11,13H2,1-3H3,(H,27,28)/t17-,18+,19+,20-,22+,23+,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 96.7 Ų
- LogP: 3.5