Molecule ID: 136948126

IUPAC Name: (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(Z)-[(4-methylpiperazin-1-yl)-oxidoazaniumylidene]methyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate

Description: The molecule is an organic cation obtained that is the conjugate base of 2'-hydroxyrifampicin. is the major structure at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 2'-hydroxyrifampicin.

SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[N+](\[O-])N5CCN(C)CC5)c(O)c4c3C2=O)N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C

SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Branch2][Ring2][Branch1][C][Branch1][P][/C][=N+1][Branch1][C][\O-1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][N][=O][N][=C][Branch1][C][O][/C][Branch1][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][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][=Branch2][C]

InChI: InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)42(55)44-33-28(20-47(56)46-17-15-45(9)16-18-46)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,60-40)58-19-14-29(57-10)23(3)39(59-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,44,55)/p-1/b12-11+,19-14+,22-13-,47-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

Molecular Properties:
- Polar Surface Area: 239.0 Ų
- LogP: 5.0