
 SCHEMBL2195516

 66 66  0  0  0  0  0  0  0  0999 V2000
    1.3428    0.3109    3.2251 C   0  0  0  0  0
    2.8144    0.1265    2.8930 C   0  0  0  0  0
    3.3773    1.3350    2.1446 C   0  0  0  0  0
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    6.8900    2.1450    0.6095 C   0  0  0  0  0
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    9.2918   -1.7223   -3.4909 C   0  0  0  0  0
   10.1718   -2.2186   -4.1866 O   0  0  0  0  0
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    5.9676   -1.5401   -2.0771 O   0  0  0  0  0
    8.2641   -3.8093   -2.5470 C   0  0  0  0  0
    7.1534   -2.5768   -4.4328 C   0  0  0  0  0
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   14.4181    1.0013   -3.7984 C   0  0  0  0  0
   15.8481    0.6967   -4.2253 C   0  0  0  0  0
   16.2420    1.4542   -5.4662 C   0  0  0  0  0
   16.1168    1.0271   -6.6047 O   0  0  0  0  0
   16.7720    2.6624   -5.1273 O   0  0  0  0  0
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    7.3461    3.3711    0.0443 O   0  0  0  0  0
    0.9634   -0.5646    3.7613 H   0  0  0  0  0
    0.7484    0.4345    2.3141 H   0  0  0  0  0
    1.1903    1.1906    3.8580 H   0  0  0  0  0
    2.9327   -0.7774    2.2839 H   0  0  0  0  0
    3.3773   -0.0318    3.8202 H   0  0  0  0  0
    3.2800    2.2335    2.7657 H   0  0  0  0  0
    2.7931    1.5062    1.2322 H   0  0  0  0  0
    4.9244    0.1996    1.1846 H   0  0  0  0  0
    5.4366    0.9673    2.6889 H   0  0  0  0  0
    5.2981    3.2212    1.5875 H   0  0  0  0  0
    4.8113    2.4698    0.0865 H   0  0  0  0  0
    7.4859    1.9688    1.5120 H   0  0  0  0  0
    6.8285    0.0354    0.0310 H   0  0  0  0  0
    8.0096    2.0466   -1.9509 H   0  0  0  0  0
    7.3808    0.2138   -3.4510 H   0  0  0  0  0
    9.7161    0.3804   -3.6411 H   0  0  0  0  0
    7.7500   -1.7312   -1.1125 H   0  0  0  0  0
    5.6014   -0.9492   -2.7575 H   0  0  0  0  0
    8.9500   -3.7376   -1.6950 H   0  0  0  0  0
    8.7315   -4.4809   -3.2761 H   0  0  0  0  0
    7.3376   -4.2785   -2.1991 H   0  0  0  0  0
    6.9582   -1.6061   -4.9012 H   0  0  0  0  0
    6.1898   -3.0551   -4.2279 H   0  0  0  0  0
    7.6756   -3.1884   -5.1778 H   0  0  0  0  0
   10.1022   -1.1664   -0.9882 H   0  0  0  0  0
   10.2310    0.5828   -1.0948 H   0  0  0  0  0
   12.0836   -1.4765   -2.4331 H   0  0  0  0  0
   12.3864    1.4970   -1.7166 H   0  0  0  0  0
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   14.7513    0.7369   -1.6768 H   0  0  0  0  0
   14.2686    2.0849   -3.7119 H   0  0  0  0  0
   13.7233    0.6519   -4.5733 H   0  0  0  0  0
   15.9716   -0.3730   -4.4319 H   0  0  0  0  0
   16.5593    0.9375   -3.4261 H   0  0  0  0  0
   17.4888    4.4260   -5.8870 H   0  0  0  0  0
   16.5935    3.4461   -7.0636 H   0  0  0  0  0
   18.2482    2.9623   -6.5445 H   0  0  0  0  0
    6.7333    3.5977   -0.6750 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  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 28  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2195516

>  <PubChem CID>
10023570

>  <Formula>
C23H38O5

>  <Molecular Weight>
394.552000

>  <IUPAC Name>
methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(C(=O)C(C1O)(C)C)CC=CCCCC(=O)OC)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@@H]1[C@H](C(=O)C([C@H]1O)(C)C)C/C=C\CCCC(=O)OC)O

>  <InChI Std. ID>
InChI=1S/C23H38O5/c1-5-6-9-12-17(24)15-16-19-18(21(26)23(2,3)22(19)27)13-10-7-8-11-14-20(25)28-4/h7,10,15-19,22,24,27H,5-6,8-9,11-14H2,1-4H3/b10-7-,16-15+/t17-,18+,19+,22-/m0/s1

>  <InChI Key>
AYFHKKPBGCBSNV-FBBQKFDSSA-N

