Molecule ID: 136254570

IUPAC Name: (7Z,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,10,12,14,16,26,28-heptahydroxy-3,7,9,11,13,15,17,21-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(28),5(27),7,18,20,23,25-heptaene-4,6,22-trione

Description: The molecule is a 26-membered macrocylic polyketide incorporating a quinone ring as well as lactam and enone functionality. An intermediate in the biosynthesis of rifamycin. It has a role as a metabolite. It is a lactam, a macrocycle, a polyketide, an enone and a member of p-quinones.

SMILES: C/C1=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@@H](C)/C=C(/C)C(=O)C2=c3c(O)cc(c(O)c3C(O)C(C)C2=O)=NC1=O

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

InChI: InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,37-39,41-42,44-45H,1-8H3/b10-9+,15-11-,17-12-,36-22?/t14-,16-,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1

Molecular Properties:
- Polar Surface Area: 205.0 Ų
- LogP: 2.1