Molecule ID: 53262384

IUPAC Name: 6-[3-[[(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-4-yl]sulfanyl]propanoylamino]hexanoic acid

Description: The molecule is a steroid acid consisting of 6-[(3-thiopropionyl)amino]hexanoic acid having a progesterone-4-yl group attached to the sulfur. 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]3CCC4=C(SCCC(O)=NCCCCCC(=O)O)C(=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][C][C][=C][Branch2][Ring1][Ring1][S][C][C][C][Branch1][C][O][=N][C][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][P][Ring2][Ring1][=C][C]

InChI: InChI=1S/C30H45NO5S/c1-19(32)21-10-11-22-20-8-9-24-28(37-18-14-26(34)31-17-6-4-5-7-27(35)36)25(33)13-16-30(24,3)23(20)12-15-29(21,22)2/h20-23H,4-18H2,1-3H3,(H,31,34)(H,35,36)/t20-,21+,22-,23-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 4.4