Molecule ID: 54712103

IUPAC Name: methyl (2R)-3-[(2R,4Z)-4-[[(1S,2R,4aS,6R,8S,8aR)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoate

Description: The molecule is a pyrrolidinone derivative that is the methyl ester of sch 210972. Isolated from fungal fermentation broth of Chaetomium globosum, it exhibits inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is a carbobicyclic compound, an enol, a tertiary alcohol, a carboxylic ester, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes. It derives from a sch 210972.

SMILES: C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1/C(O)=C1\C(=O)[C@@H](C[C@@](C)(O)C(=O)OC)N=C1O

SELFIES: [C][/C][=C][Branch1][C][\C][C@@H1][C][=C][C@@H1][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Ring1][Branch2][C@@H1][Ring1][N][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][N][=C][Ring1][=C][O]

InChI: InChI=1S/C26H37NO6/c1-7-14(3)17-9-8-16-11-13(2)10-15(4)19(16)20(17)23(29)21-22(28)18(27-24(21)30)12-26(5,32)25(31)33-6/h7-9,13,15-20,29,32H,10-12H2,1-6H3,(H,27,30)/b14-7+,23-21-/t13-,15+,16-,17+,18-,19-,20-,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 4.8