Molecule ID: 53355699

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

Description: The molecule is an organic heterotetracyclic compound that is 6,10b,11,11a-tetrahydro-H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-,4(3H,5aH)-dione substituted by an acetyl group at position 6, a hydroxy group at position 10b and a 2-methylpropyl group at position 3. It has been isolated from in Aspergillus species. It has a role as an Aspergillus metabolite. It is a dipeptide, an organic heterotetracyclic compound, a member of acetamides and a tertiary alcohol.

SMILES: CC(=O)N1c2ccccc2[C@]2(O)C[C@@H]3C(O)=N[C@@H](CC(C)C)C(=O)N3[C@H]12

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

InChI: InChI=1S/C19H23N3O4/c1-10(2)8-13-17(25)22-15(16(24)20-13)9-19(26)12-6-4-5-7-14(12)21(11(3)23)18(19)22/h4-7,10,13,15,18,26H,8-9H2,1-3H3,(H,20,24)/t13-,15+,18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 90.0 Ų
- LogP: 0.7