
 CHEMBL364375

 71 72  0  0  0  0  0  0  0  0999 V2000
    9.9130    1.4065   -6.2200 C   0  0  0  0  0
   10.4450    2.4361   -5.2298 C   0  0  0  0  0
   10.1407    3.8515   -5.7051 C   0  0  0  0  0
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   18.1280    7.3400    1.2516 C   0  0  0  0  0
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   12.0485   10.1959    0.5413 O   0  0  0  0  0
    8.2447    8.5592    1.5966 O   0  0  0  0  0
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    8.8434    1.5569   -6.4044 H   0  0  0  0  0
   11.5315    2.3339   -5.1199 H   0  0  0  0  0
    9.0606    4.0129   -5.7962 H   0  0  0  0  0
   10.6090    4.0559   -6.6727 H   0  0  0  0  0
   10.5065    4.5844   -4.9777 H   0  0  0  0  0
    9.1317    0.2692   -1.7716 H   0  0  0  0  0
    8.7432    1.9791   -1.8476 H   0  0  0  0  0
   11.2733    0.7603   -0.6074 H   0  0  0  0  0
    9.8916    1.3713    0.2933 H   0  0  0  0  0
   11.7088    3.0693   -1.5145 H   0  0  0  0  0
   11.8661    2.9140    0.2235 H   0  0  0  0  0
    9.4011    4.1561   -1.2014 H   0  0  0  0  0
   10.9773    4.8002    1.3520 H   0  0  0  0  0
    9.0943    6.1972    1.8302 H   0  0  0  0  0
    8.2947    5.8203    0.3161 H   0  0  0  0  0
    9.9088    7.2018   -0.9583 H   0  0  0  0  0
    8.0100    8.5072   -0.4389 H   0  0  0  0  0
    9.9629    9.9194   -0.9323 H   0  0  0  0  0
    9.2612   10.6773    0.5084 H   0  0  0  0  0
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   11.3138    7.3957    1.6677 H   0  0  0  0  0
   12.1455    7.9239   -1.2320 H   0  0  0  0  0
   12.2784    6.3854   -0.4157 H   0  0  0  0  0
   13.9278    8.8765    0.1358 H   0  0  0  0  0
   14.4064    7.3894   -0.6403 H   0  0  0  0  0
   14.0971    6.1490    1.5288 H   0  0  0  0  0
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   16.5449    7.2820   -0.1746 H   0  0  0  0  0
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   21.6805    8.4385    2.3956 H   0  0  0  0  0
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   18.3530    5.7436    2.6949 H   0  0  0  0  0
   13.4114    8.7533    2.4070 H   0  0  0  0  0
   11.7760   11.1235    0.6493 H   0  0  0  0  0
    7.5720    9.2621    1.6128 H   0  0  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL364375

>  <PubChem CID>
5282380

>  <Formula>
C26H40O5

>  <Molecular Weight>
432.601000

>  <IUPAC Name>
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O

>  <Isomeric SMILES>
CC(C)OC(=O)CCC/C=C/C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O

>  <InChI Std. ID>
InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3+/t21-,22+,23+,24-,25+/m0/s1

>  <InChI Key>
GGXICVAJURFBLW-RDSJPUOVSA-N

