Molecule ID: 91828265

IUPAC Name: S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-8-methyl-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 an aromatic amide, an aromatic ether, a member of hydroxyindoles, a polyphenol, a pyrroloindole and a thioester.

SMILES: COc1cc2[nH]c(C(=O)n3cc(C)c4c5cc(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][Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][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][Ring1][=C][C][=Ring2][Ring2][#Branch2][C][=C][Ring2][Ring2][=C][O]

InChI: InChI=1S/C35H29N5O8S/c1-14-13-40(34(45)20-7-15-8-24(41)26(47-2)11-19(15)36-20)23-12-25(42)28-18(27(14)23)10-21(37-28)33(44)39-6-5-16-17-9-22(35(46)49-4)38-29(17)32(48-3)31(43)30(16)39/h7-13,36-38,41-43H,5-6H2,1-4H3

Molecular Properties:
- Polar Surface Area: 211.0 Ų
- LogP: 5.6