
 CHEMBL347488

 55 60  0  0  0  0  0  0  0  0999 V2000
    4.2523    0.5261   -1.5553 C   0  0  0  0  0
    5.1868    1.4636   -0.8090 C   0  0  0  0  0
    4.8026    1.6271    0.6430 C   0  0  0  0  0
    4.3754    0.7521    1.3781 O   0  0  0  0  0
    5.1284    2.8841    1.0808 O   0  0  0  0  0
    5.6023    3.6478   -0.0241 C   0  0  0  0  0
    5.1784    2.9126   -1.2905 C   0  0  0  0  0
    6.2083    3.4420   -2.3304 C   0  0  0  0  0
    5.7583    4.8353   -2.7831 C   0  0  0  0  0
    4.7669    5.0998   -3.4435 O   0  0  0  0  0
    6.6145    5.7780   -2.2931 O   0  0  0  0  0
    7.8396    5.1266   -2.0116 C   0  0  0  0  0
    7.5351    3.6892   -1.5653 C   0  0  0  0  0
    7.1463    3.7085   -0.0717 C   0  0  0  0  0
    7.7453    2.6553    0.6417 O   0  0  0  0  0
    8.6081    2.7738   -2.2607 C   0  0  0  0  0
    9.6008    3.8360   -2.9713 C   0  0  0  0  0
    8.7083    5.0491   -3.2606 C   0  0  0  0  0
    7.9603    4.8349   -4.4399 O   0  0  0  0  0
   10.6739    3.5639   -4.1212 C   0  0  0  0  0
   11.9086    2.8019   -3.5820 C   0  0  0  0  0
   10.1593    2.8466   -5.3818 C   0  0  0  0  0
   11.2557    4.9284   -4.6073 C   0  0  0  0  0
    9.4350    1.5887   -1.7515 C   0  0  0  0  0
    9.4385    0.6858   -3.0161 C   0  0  0  0  0
   10.1680   -0.2758   -3.1978 O   0  0  0  0  0
    8.4356    1.0876   -3.8791 O   0  0  0  0  0
    7.6524    1.8722   -3.0347 C   0  0  0  0  0
    6.5109    2.5997   -3.4476 O   0  0  0  0  0
    8.8353    0.8216   -0.7240 O   0  0  0  0  0
    3.8265    3.2580   -1.6131 O   0  0  0  0  0
    4.3679   -0.4989   -1.1859 H   0  0  0  0  0
    4.4739    0.5245   -2.6269 H   0  0  0  0  0
    3.1997    0.7944   -1.4152 H   0  0  0  0  0
    6.1860    1.0313   -0.7666 H   0  0  0  0  0
    5.1644    4.6517    0.0250 H   0  0  0  0  0
    8.3793    5.6804   -1.2339 H   0  0  0  0  0
    7.4749    4.6254    0.4296 H   0  0  0  0  0
    7.3239    2.5968    1.5228 H   0  0  0  0  0
   10.2289    4.1672   -2.1248 H   0  0  0  0  0
    9.2634    5.9854   -3.3706 H   0  0  0  0  0
    7.5009    5.6651   -4.6715 H   0  0  0  0  0
   12.3099    3.2826   -2.6827 H   0  0  0  0  0
   12.7147    2.7814   -4.3259 H   0  0  0  0  0
   11.7017    1.7613   -3.3419 H   0  0  0  0  0
    9.1310    3.1140   -5.6314 H   0  0  0  0  0
   10.2241    1.7602   -5.2979 H   0  0  0  0  0
   10.7724    3.0975   -6.2566 H   0  0  0  0  0
   10.5204    5.5073   -5.1761 H   0  0  0  0  0
   12.1149    4.7838   -5.2741 H   0  0  0  0  0
   11.6019    5.5352   -3.7628 H   0  0  0  0  0
   10.4437    1.8732   -1.4469 H   0  0  0  0  0
    7.1857    1.1166   -2.3990 H   0  0  0  0  0
    9.4383    0.0795   -0.5226 H   0  0  0  0  0
    3.7099    3.2728   -2.5863 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 35  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 24 52  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL347488

>  <PubChem CID>
44370501

>  <Formula>
C20H24O11

>  <Molecular Weight>
440.401000

>  <IUPAC Name>


>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O

>  <Isomeric SMILES>
C[C@@H]1C(=O)OC2[C@]1(C34C(=O)OC5C3([C@H]2O)C6([C@H](C(=O)OC6O4)O)C([C@@H]5O)C(C)(C)C)O

>  <InChI Std. ID>
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6+,7?,8+,9+,10?,11?,15?,17?,18?,19-,20?/m1/s1

>  <InChI Key>
AMOGMTLMADGEOQ-FWTNMOLWSA-N

