Molecule ID: 10575150

IUPAC Name: [(12S,13R,16R)-12-hydroxy-5-methyl-4,6-dioxo-15-[(1E,3E)-penta-1,3-dienyl]-14-oxa-9-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,7-trien-5-yl] 3-hydroxybutanoate

Description: The molecule is a organic heterotetracyclic compound isolated from the fermentation broth of Trichoderma harzianum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an organic heterotetracyclic compound, a beta-diketone, an organonitrogen heterocyclic compound, an enone, a cyclic ether, a carboxylic ester and a secondary alcohol. It derives from a 3-hydroxybutyric acid.

SMILES: C/C=C/C=C/C1=C2C3=CC(=O)C(C)(OC(=O)CC(C)O)C(=O)C3=CN3CC[C@H](O)[C@H](O1)[C@@H]23

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

InChI: InChI=1S/C24H27NO7/c1-4-5-6-7-17-20-14-11-18(28)24(3,32-19(29)10-13(2)26)23(30)15(14)12-25-9-8-16(27)22(31-17)21(20)25/h4-7,11-13,16,21-22,26-27H,8-10H2,1-3H3/b5-4+,7-6+/t13?,16-,21+,22-,24?/m0/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 0.7