Molecule ID: 91828264

IUPAC Name: S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate

Description: The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a thioester, an aromatic ether, an aromatic amide and a polyphenol.

SMILES: COc1cc2[nH]c(C(=O)n3ccc4c5cc(C(=O)N6CCc7c6c(O)c(OC)c6[nH]c(C(=O)SC)cc76)[nH]c5c(O)cc43)cc2cc1O

SELFIES: [C][O][C][=C][C][NH1][C][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][Branch1][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][NH1][C][Branch1][#Branch1][C][=Branch1][C][=O][S][C][=C][C][Ring1][S][=Ring1][=Branch2][NH1][C][Ring2][Ring1][#Branch2][=C][Branch1][C][O][C][=C][Ring2][Ring1][#C][Ring2][Ring2][C][=C][C][=Ring2][Ring2][=Branch2][C][=C][Ring2][Ring2][=N][O]

InChI: InChI=1S/C34H27N5O8S/c1-46-26-12-19-14(9-24(26)40)8-20(35-19)32(43)38-6-4-15-17-10-21(36-27(17)25(41)13-23(15)38)33(44)39-7-5-16-18-11-22(34(45)48-3)37-28(18)31(47-2)30(42)29(16)39/h4,6,8-13,35-37,40-42H,5,7H2,1-3H3

Molecular Properties:
- Polar Surface Area: 211.0 Ų
- LogP: 5.2