Molecule ID: 56833465

IUPAC Name: (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione

Description: The molecule is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a, and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic activities. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound and an enone.

SMILES: CCC(C)CC(C)/C=C(C)/C=C/C(=O)C1=C2C3=COC([C@H]4C(=O)C[C@H](O)C[C@@H]4C)=CC3=CC(=O)[C@@]2(C)OC1=O

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

InChI: InChI=1S/C32H38O7/c1-7-17(2)10-19(4)11-18(3)8-9-24(34)29-30-23-16-38-26(28-20(5)12-22(33)15-25(28)35)13-21(23)14-27(36)32(30,6)39-31(29)37/h8-9,11,13-14,16-17,19-20,22,28,33H,7,10,12,15H2,1-6H3/b9-8+,18-11+/t17?,19?,20-,22+,28+,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 4.6