Compound 112
  CheckMol                        TMF02:r0:m0
MF=C43H51N3O11 MW=785.89
 57 62  0 31  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -1.2152   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -2.0704   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -0.6526   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -4.6134   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.5332   -0.4501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    0.7652   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -5.9187   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.0929   -4.4109   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.8835   -0.9677   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -6.4138   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -7.2465   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8806   -3.2181   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.9481   -5.5361   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.3238   -1.1252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -8.3717   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.5078   -7.4040   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.2309   -3.6007   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5205   -1.8004   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.2759   -5.0410   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -7.4940   -1.9804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -8.1691   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -9.6769   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.9227   -8.7093   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.2436   -2.5880   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.5332   -0.7877   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.3942   -3.1056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5292   -0.9452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -9.8345   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.0733  -10.8022   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -9.1593   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -1.1702   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.6544   -2.3630   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9568   -4.4109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452  -10.9822   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -8.3267   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276  -10.5771   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8962   -0.1575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1593   -5.8062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3746   -4.0283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505  -11.0947   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501  -11.9949   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6221   -5.7837   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0018   -7.2014   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907  -11.2523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4842   -8.5067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4196   -7.5390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410  -10.6896   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7445   -9.2044   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6290   -9.6319   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4813  -10.4871   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7670  -10.6221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192  -10.5546   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0439  -11.7924   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0272  -11.3198   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5517  -11.3198   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887  -12.9176   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  7  0  0
  2  4  1  0  7  0  0
  3  5  1  0  7  0  0
  4  6  2  0  7  0  0
  4  7  1  0  0  0  0
  5  8 02  0  5  0  0
  5  9 01  0  4  0  0
  6 10  1  0  7  0  0
  8 11  1  0  0  0  0
  8 12 01  0  5  0  0
  9 13 01  0  1  0  0
  9 14 02  0  5  0  0
 10 15  2  0  7  0  0
 12 16 02  0  4  0  0
 12 17 01  0  5  0  0
 13 18 01  0  2  0  0
 13 19 01  0  1  0  0
 14 20 01  0  1  0  0
 15 21  1  0  7  0  0
 16 22  1  0  0  0  0
 16 23 01  0  4  0  0
 17 24 02  0  5  0  0
 18 25 01  0  1  0  0
 19 26 02  0  1  0  0
 21 27  1  0  7  0  0
 21 28  1  1  0  0  0
 23 29 02  0  4  0  0
 23 30  1  0  0  0  0
 24 31  1  0  4  0  0
 25 32 02  0  1  0  0
 27 33  1  1  0  0  0
 27 34  1  0  7  0  0
 29 35  1  0  5  0  0
 31 36  2  0  0  0  0
 31 37  1  0  4  0  0
 32 38  1  0  0  0  0
 34 39  1  0  7  0  0
 34 40  1  6  0  0  0
 37 41  1  0  7  0  0
 37 42  1  1  0  0  0
 39 43  1  6  0  0  0
 39 44  1  0  7  0  0
 41 45  1  0  7  0  0
 44 46  1  0  7  0  0
 44 47  1  6  0  0  0
 45 48  2  0  7  0  0
 46 49  1  1  0  0  0
 46 50  1  0  7  0  0
 48 51  1  0  7  0  0
 49 52  1  0  0  0  0
 50 53  1  1  0  0  0
 51 54  1  6  0  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
 54 57  1  0  0  0  0
 14 17 01  0  4  0  0
 18 20 02  0  1  0  0
 24 29 01  0  5  0  0
 26 32 01  0  1  0  0
 35 37  1  0  5  0  0
 50 51  1  0  7  0  0
M  END

2D Structure

Rifaximin

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Chemical Name - Rifaximin
Mol Weight - 785.888
Smiles - C[C@@H]([C@H]([C@@H](C)[C@@H]([C@H](C)[C@H](/C=C/O[C@](C)(C(c1c2c3c4n(ccc(C)c5)c5n3)=O)Oc1c(C)c(O)c2c(O)c4NC(/C(/C)=CC=C[C@@H]1C)=O)OC)OC(C)=O)O)[C@H]1O

Property Name	Property Value
Mol Name	Rifaximin
Molweight	785.888
Monoisotopic Mass	785.352362
Clogp	5.8431
Clogs	-9.904
H Acceptors	14
H Donors	5
Total Surface Area	580.3
Relative Psa	0.27899
Polar Surface Area	198.38
Druglikeness	6.1953
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.33333
Molecular Flexibility	0.24849
Molecular Complexity	1.0927
Fragments	1
Non H Atoms	57
Non Ch Atoms	14
Electronegative Atoms	14
Stereo Centers	9
Rotatable Bonds	3
Rings Closures	6
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	17
Sp3 Atoms	27
Amides	1
Aromatic Nitrogens	2
Basic Nitrogens	1
Smiles	C[C@@H]([C@H]([C@@H](C)[C@@H]([C@H](C)[C@H](/C=C/O[C@](C)(C(c1c2c3c4n(ccc(C)c5)c5n3)=O)Oc1c(C)c(O)c2c(O)c4NC(/C(/C)=CC=C[C@@H]1C)=O)OC)OC(C)=O)O)[C@H]1O
InChIKey
InChI	C43H51N3O11

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1 — Rifaximin | 2 — Rifaximin