Molecule ID: 52921636

IUPAC Name: 6-[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]hexanoylamino]hexanoic acid

Description: The molecule is a steroid acid consisting of 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoic acid having a progesterone-4-yl group attached to the sulfur. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid acid, 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)=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][=N][S][C][C][C][Branch1][C][O][=N][C][C][C][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][=N][Branch1][C][C][C@H1][Ring2][Ring2][C][C][C][C@][Ring2][Ring2][=Branch2][Ring2][Ring2][=Branch1][C]

InChI: InChI=1S/C36H56N2O6S/c1-24(39)26-14-15-27-25-12-13-29-34(30(40)17-20-36(29,3)28(25)16-19-35(26,27)2)45-23-18-32(42)38-22-8-4-6-10-31(41)37-21-9-5-7-11-33(43)44/h25-28H,4-23H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t25-,26+,27-,28-,35+,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: 4.7