Molecule ID: 70788986

IUPAC Name: (2E,4E,6S,7S,8R,9R,10R,11R,12R,13S,15E)-17-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-7,9,11,13-tetrahydroxy-2,6,8,10,12,14,16-heptamethyl-17-oxoheptadeca-2,4,15-trienoic acid

Description: The molecule is a hydroxy monocarboxylic acid that is an intermediate in the biosynthesis of rifamycin. It has a role as a bacterial metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a hydroxy-1,4-naphthoquinone.

SMILES: C/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)/C=C(\C)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O)C(=O)O

SELFIES: [C][/C][=Branch2][=Branch1][N][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C35H47NO10/c1-15(10-9-11-16(2)35(45)46)28(38)20(6)32(42)22(8)33(43)21(7)29(39)17(3)12-18(4)30(40)27-26-23(13-19(5)31(27)41)34(44)24(36)14-25(26)37/h9-15,17,20-22,28-29,32-33,38-39,41-43H,36H2,1-8H3,(H,45,46)/b10-9+,16-11+,18-12+/t15-,17?,20+,21+,22+,28-,29-,32+,33+/m0/s1

Molecular Properties:
- Polar Surface Area: 216.0 Ų
- LogP: 4.2