
 CHEMBL421954

 68 71  0  0  0  0  0  0  0  0999 V2000
   -1.1858   -0.7362    0.9678 C   0  0  0  0  0
    0.1849   -0.0639    0.9432 C   0  0  0  0  0
    1.1455   -1.0682    1.6372 C   0  0  0  0  0
    1.6749   -2.1222    0.6749 C   0  0  0  0  0
    2.1134   -1.5234   -0.6743 C   0  0  0  0  0
    2.2705    0.0788   -0.5001 C   0  0  0  0  0
    0.8373    0.7470   -0.3418 C   0  0  0  0  0
    0.5472    2.2720    0.0099 C   0  0  0  0  0
   -0.8995    2.8692   -0.4516 C   0  0  0  0  0
   -2.1401    1.9490   -0.6469 C   0  0  0  0  0
   -2.4189    1.3347   -1.8330 C   0  0  0  0  0
   -3.1691    0.0158   -2.1293 C   0  0  0  0  0
   -2.4367   -1.0127   -3.1077 C   0  0  0  0  0
   -1.4777   -2.1080   -2.5297 C   0  0  0  0  0
    0.0851   -1.8502   -2.4773 C   0  0  0  0  0
    1.3401   -2.3432   -1.8294 C   0  0  0  0  0
    1.7813   -3.4297   -2.2053 O   0  0  0  0  0
   -0.8292   -1.6633   -1.4014 O   0  0  0  0  0
   -1.9840   -3.5078   -2.4754 C   0  0  0  0  0
   -3.0050    1.8125    0.5790 C   0  0  0  0  0
    0.4441    0.7970   -1.8201 C   0  0  0  0  0
    3.3012    0.6523   -1.5110 C   0  0  0  0  0
    3.5708    2.0375   -1.2467 O   0  0  0  0  0
    4.6027    2.2724   -0.3924 C   0  0  0  0  0
    5.2682    1.4084    0.1629 O   0  0  0  0  0
    4.7603    3.6449   -0.2706 O   0  0  0  0  0
    5.7882    4.0580    0.5871 C   0  0  0  0  0
    6.7809    4.8807    0.0564 C   0  0  0  0  0
    7.7936    5.3570    0.8899 C   0  0  0  0  0
    7.7998    5.0189    2.2449 C   0  0  0  0  0
    6.7902    4.2100    2.7715 C   0  0  0  0  0
    5.7734    3.7349    1.9442 C   0  0  0  0  0
   -1.6700   -0.5539    1.9361 H   0  0  0  0  0
   -1.1324   -1.8271    0.8887 H   0  0  0  0  0
   -1.8564   -0.3805    0.2075 H   0  0  0  0  0
    0.0730    0.7028    1.7228 H   0  0  0  0  0
    1.9758   -0.5279    2.1096 H   0  0  0  0  0
    0.6459   -1.5681    2.4782 H   0  0  0  0  0
    2.5331   -2.6166    1.1485 H   0  0  0  0  0
    0.9224   -2.9075    0.5367 H   0  0  0  0  0
    3.1487   -1.8692   -0.8262 H   0  0  0  0  0
    2.7872    0.2634    0.4500 H   0  0  0  0  0
    0.6759    2.4713    1.0805 H   0  0  0  0  0
    1.3067    2.9074   -0.4642 H   0  0  0  0  0
   -1.1612    3.6631    0.2611 H   0  0  0  0  0
   -0.7361    3.4078   -1.3958 H   0  0  0  0  0
   -1.8819    1.6958   -2.7123 H   0  0  0  0  0
   -3.4586   -0.5057   -1.2136 H   0  0  0  0  0
   -4.0982    0.3150   -2.6315 H   0  0  0  0  0
   -3.2299   -1.5471   -3.6471 H   0  0  0  0  0
   -1.8912   -0.4474   -3.8736 H   0  0  0  0  0
    0.3023   -1.2225   -3.3347 H   0  0  0  0  0
   -2.1491   -3.8855   -3.4898 H   0  0  0  0  0
   -2.9335   -3.5545   -1.9335 H   0  0  0  0  0
   -1.2760   -4.1802   -1.9798 H   0  0  0  0  0
   -3.7521    1.0195    0.4858 H   0  0  0  0  0
   -3.5464    2.7508    0.7436 H   0  0  0  0  0
   -2.4049    1.6243    1.4726 H   0  0  0  0  0
   -0.5111    0.3759   -1.9865 H   0  0  0  0  0
    1.1142    0.2849   -2.4992 H   0  0  0  0  0
    0.4714    1.7991   -2.2649 H   0  0  0  0  0
    2.9925    0.5805   -2.5559 H   0  0  0  0  0
    4.2291    0.0662   -1.4675 H   0  0  0  0  0
    6.7705    5.1495   -0.9958 H   0  0  0  0  0
    8.5765    5.9941    0.4865 H   0  0  0  0  0
    8.5908    5.3884    2.8930 H   0  0  0  0  0
    6.7975    3.9500    3.8265 H   0  0  0  0  0
    4.9877    3.1110    2.3592 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 16  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 15 52  1  0  0  0
 16 17  2  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 22 63  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 32 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL421954

>  <PubChem CID>
10765571

>  <Formula>
C27H36O5

>  <Molecular Weight>
440.580000

>  <IUPAC Name>


>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCC2C(C1(CCC(=CCCC3(C(C2=O)O3)C)C)C)COC(=O)OC4=CC=CC=C4

>  <Isomeric SMILES>
C[C@@H]1CC[C@@H]2[C@@H]([C@]1(CC/C(=C/CC[C@@]3([C@@H](C2=O)O3)C)/C)C)COC(=O)OC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H36O5/c1-18-9-8-15-27(4)24(32-27)23(28)21-13-12-19(2)26(3,16-14-18)22(21)17-30-25(29)31-20-10-6-5-7-11-20/h5-7,9-11,19,21-22,24H,8,12-17H2,1-4H3/b18-9+/t19-,21-,22+,24-,26+,27-/m1/s1

>  <InChI Key>
AVFNXDMKAUKSEC-JGOJIRBSSA-N

