
 CHEMBL170335

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.8108    5.8096   -0.9178 C   0  0  0  0  0
    2.2349    5.5931   -0.5242 C   0  0  0  0  0
    3.2718    6.2404   -1.0741 C   0  0  0  0  0
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    6.6302    4.6745   -0.2632 C   0  0  0  0  0
    7.3038    3.5286   -0.4363 C   0  0  0  0  0
    8.7337    3.4224   -0.0958 C   0  0  0  0  0
    9.5277    2.8103   -0.7900 O   0  0  0  0  0
    8.9936    4.0721    1.0604 O   0  0  0  0  0
   10.3730    4.3025    1.3811 C   0  0  0  0  0
   10.5294    5.8020    1.2522 C   0  0  0  0  0
   10.7228    6.6126    2.3004 C   0  0  0  0  0
   10.8131    8.1037    2.2927 C   0  0  0  0  0
   10.7766    8.5033    3.6779 O   0  0  0  0  0
   10.1904    7.4091    4.4175 C   0  0  0  0  0
   10.7843    6.1509    3.7263 C   0  0  0  0  0
   10.1719    4.7144    3.9656 C   0  0  0  0  0
   10.7500    3.7804    2.8082 C   0  0  0  0  0
   10.6521    2.2190    3.0259 C   0  0  0  0  0
   11.0988    1.8752    4.4708 C   0  0  0  0  0
   10.3840    2.6873    5.5416 C   0  0  0  0  0
   10.6426    4.1776    5.3476 C   0  0  0  0  0
   11.6522    1.5074    2.0739 C   0  0  0  0  0
    9.2826    1.5709    2.7509 C   0  0  0  0  0
    8.6285    4.7593    3.9890 C   0  0  0  0  0
   12.2034    6.1021    4.0116 O   0  0  0  0  0
    8.7888    7.5831    4.4064 O   0  0  0  0  0
    0.2473    6.2150   -0.0722 H   0  0  0  0  0
    0.3577    4.8574   -1.2090 H   0  0  0  0  0
    0.7145    6.5031   -1.7599 H   0  0  0  0  0
    2.4052    4.8645    0.2668 H   0  0  0  0  0
    3.1052    7.0018   -1.8346 H   0  0  0  0  0
    5.1922    6.9480   -0.4249 H   0  0  0  0  0
    4.7001    3.9554   -0.9596 H   0  0  0  0  0
    7.1296    5.5411    0.1688 H   0  0  0  0  0
    6.8766    2.6636   -0.9283 H   0  0  0  0  0
   11.0483    3.8444    0.6502 H   0  0  0  0  0
   10.4608    6.2122    0.2469 H   0  0  0  0  0
    9.9662    8.5630    1.7745 H   0  0  0  0  0
   11.7542    8.4577    1.8632 H   0  0  0  0  0
   10.5360    7.4925    5.4527 H   0  0  0  0  0
   11.8386    3.9540    2.8621 H   0  0  0  0  0
   10.9520    0.8066    4.6734 H   0  0  0  0  0
   12.1791    2.0510    4.5700 H   0  0  0  0  0
    9.3121    2.4675    5.5453 H   0  0  0  0  0
   10.7638    2.3873    6.5259 H   0  0  0  0  0
   11.7201    4.3354    5.4785 H   0  0  0  0  0
   10.1589    4.7391    6.1567 H   0  0  0  0  0
   12.6688    1.8976    2.1954 H   0  0  0  0  0
   11.3716    1.6298    1.0231 H   0  0  0  0  0
   11.6880    0.4301    2.2750 H   0  0  0  0  0
    8.4501    2.0707    3.2370 H   0  0  0  0  0
    9.2680    0.5331    3.1072 H   0  0  0  0  0
    9.0625    1.5191    1.6825 H   0  0  0  0  0
    8.1733    3.7777    4.0902 H   0  0  0  0  0
    8.2023    5.2291    3.0998 H   0  0  0  0  0
    8.2672    5.3127    4.8624 H   0  0  0  0  0
   12.5230    7.0235    4.0413 H   0  0  0  0  0
    8.4804    7.3933    3.5063 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 28 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL170335

>  <PubChem CID>
44383537

>  <Formula>
C23H32O5

>  <Molecular Weight>
388.504000

>  <IUPAC Name>
[(5R,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC=CC=CC=CC(=O)OC1C=C2COC(C2(C3(C1C(CCC3)(C)C)C)O)O

>  <Isomeric SMILES>
C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC([C@@]2([C@@]3(C1C(CCC3)(C)C)C)O)O

>  <InChI Std. ID>
InChI=1S/C23H32O5/c1-5-6-7-8-9-11-18(24)28-17-14-16-15-27-20(25)23(16,26)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19-20,25-26H,10,12-13,15H2,1-4H3/b6-5+,8-7+,11-9+/t17-,19?,20?,22+,23+/m1/s1

>  <InChI Key>
BIBMODCOJDZAGU-ROOWPLTDSA-N

