(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,26E)-2,15,17,29-Tetrahydroxy-11-Methoxy-3,7,12,14,16,18,22-Heptamethyl-26-{[(4-Methyl-1-Piperazinyl)Amino]Methylene}-6,23,27-Trioxo-8,30-Dioxa-24-Azatetracyclo[2 3.3.1.1^4,7.0^5,28]Triaconta-1(28),2,4,9,19,21,25(29)-Heptaen-13-Yl Acetate - 5-(3,4,5-Trimethoxybenzyl)-2,4-Pyrimidinediamine (1:1)
[CAS# 61498-94-0]

Identification

• Name: (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,26E)-2,15,17,29-Tetrahydroxy-11-Methoxy-3,7,12,14,16,18,22-Heptamethyl-26-{[(4-Methyl-1-Piperazinyl)Amino]Methylene}-6,23,27-Trioxo-8,30-Dioxa-24-Azatetracyclo[2 3.3.1.1^4,7.0^5,28]Triaconta-1(28),2,4,9,19,21,25(29)-Heptaen-13-Yl Acetate - 5-(3,4,5-Trimethoxybenzyl)-2,4-Pyrimidinediamine (1:1)
• Synonyms: 3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin, mixt. with 5-((3,4,5-trimethoxyphenyl) methyl)-2,4-pyrimidinediamine; Rifamethoprim
• Molecular Formula: C₅₇H₇₆N₈O₁₅
• Molecular Weight: 1113.26
• CAS Registry Number: 61498-94-0
• SMILES: O=C/2c3c5C(=O)[C@]4(O/C=C/[C@H](OC)[C@H]([C@@H](OC(=O)C)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](/C=C\C=C(/C(=O)NC(/C\2=C\NN1CCN(C)CC1)=C(\O)c3c(O)c(c5O4)C)C)C)C)C.O(c1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)C
• InChI: 1S/C43H58N4O12.C14H18N4O3/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49;1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55);5-7H,4H2,1-3H3,(H4,15,16,17,18)/b12-11+,19-14+,22-13+,28-20+;/t21-,23+,24+,25+,29-,34-,35+,39+,43-;/m0./s1
• InChIKey: PSWLEVSSKCASMO-OHTJGMJYSA-N