Molecule ID: 53262746

IUPAC Name: [(1R,4S,7R,9R)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate

Description: The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite protubonine A with acetic acid. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a member of acetamides, a dipeptide, an organic heterotetracyclic compound and an acetate ester. It derives from a protubonine A.

SMILES: CC(=O)O[C@@]12C[C@@H]3C(O)=N[C@@H](CC(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12

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

InChI: InChI=1S/C21H25N3O5/c1-11(2)9-15-19(28)24-17(18(27)22-15)10-21(29-13(4)26)14-7-5-6-8-16(14)23(12(3)25)20(21)24/h5-8,11,15,17,20H,9-10H2,1-4H3,(H,22,27)/t15-,17+,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.0 Ų
- LogP: 1.3