Molecule ID: 71581071

IUPAC Name: [1-hydroxy-5-methoxy-3-methyl-6-[[7-[(1E)-3-methylbuta-1,3-dienyl]-1H-indol-3-yl]methyl]pyrazin-2-ylidene]oxidanium;iron

Description: The molecule is an iron(III) hydroxamate that is astechrome in which the 3-methylbut-2-en-1-yl groups have been oxidised to 3-methylbuta-1,3-dien-1-yl groups. First isolated from Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of indoles and a member of pyrazines. It derives from an astechrome.

SMILES: C=C(C)/C=C/c1cccc2c(Cc3c(OC)nc(C)c(=O)n3O)c[nH]c12.C=C(C)/C=C/c1cccc2c(Cc3c(OC)nc(C)c(=O)n3O)c[nH]c12.C=C(C)/C=C/c1cccc2c1[NH2+]C=C2CC1=C(OC)[NH+]=C(C)C(=O)[NH+]1O.[Fe]

SELFIES: [C][=C][Branch1][C][C][/C][=C][/C][=C][C][=C][C][C][Branch2][Ring1][Branch1][C][C][=C][Branch1][Ring1][O][C][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][O][=C][NH1][C][Ring2][Ring1][Branch1][=Ring1][P].[C][=C][Branch1][C][C][/C][=C][/C][=C][C][=C][C][C][Branch2][Ring1][Branch1][C][C][=C][Branch1][Ring1][O][C][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][O][=C][NH1][C][Ring2][Ring1][Branch1][=Ring1][P].[C][=C][Branch1][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][=C][Ring1][Branch1][C][C][=C][Branch1][Ring1][O][C][NH1+1][=C][Branch1][C][C][C][=Branch1][C][=O][NH1+1][Ring1][#Branch2][O].[Fe]

InChI: InChI=1S/3C20H21N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-9,11,21,25H,1,10H2,2-4H3;/p+3/b3*9-8+;

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: nan