Molecule ID: 51351757

IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 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]hexanoate

Description: The molecule is a steroid sulfide consisting of 2,5-dioxo-1-pyrrolidinyl 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoate having a progesterone-4-yl group attached to the sulfur. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a steroid sulfide. It derives from a progesterone.

SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(SCCC(O)=NCCCCCC(O)=NCCCCCC(=O)ON5C(=O)CCC5=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][Ring2][Branch2][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][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][C][C][C@][Ring2][Ring2][Ring2][Branch1][C][C][C@H1][Ring2][Ring2][=Branch2][C][C][C@][Ring2][Ring2][S][Ring2][Ring2][=N][C]

InChI: InChI=1S/C40H59N3O8S/c1-26(44)28-14-15-29-27-12-13-31-38(32(45)19-22-40(31,3)30(27)18-21-39(28,29)2)52-25-20-34(47)42-24-8-4-6-10-33(46)41-23-9-5-7-11-37(50)51-43-35(48)16-17-36(43)49/h27-30H,4-25H2,1-3H3,(H,41,46)(H,42,47)/t27-,28+,29-,30-,39+,40+/m0/s1

Molecular Properties:
- Polar Surface Area: 181.0 Ų
- LogP: 4.3