RIFABUTIN-D7

More details:

• Systematic name

  (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-Trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-(~2~H_3_)methyl(2,3,3,3-~2~H_4_)propyl]-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triaz apentacyclo[23.6.1.1~4,7~.0~5,31~.0~26,30~]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidin]-13-yl acetate

• SMILES

  C([2H])([2H])([2H])C([2H])(C([2H])([2H])[2H])CN1CCC2(CC1)N=C3C4=C5C(=C(C)C6=C4C(=O)[C@@](C)(OC=C[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)C=CC=C(C)C(=NC(=C3N2)C5=O)O)O)O)OC(=O)C)OC)O6)O [2H]C([2H])([2H])C([2H])(CN1CCC2(CC1)NC3=C4C(=O)c5c(c6c(c(c5O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(/C(=O)N4)\C)C)O)C)O)C)OC(=O)C)C)OC)C)C3=N2)C([2H])([2H])[2H]

• Std. InChi

  InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1/i1D3,2D3,22D

• Std. InChIKey

  ATEBXHFBFRCZMA-UNMQYFLYSA-N

• Cite this record

  CSID:58783366, http://www.chemspider.com/Chemical-Structure.58783366.html (accessed 01:52, Apr 26, 2024)