
 SQ-26655

 59 60  0  0  0  0  0  0  0  0999 V2000
    0.8512   -0.3456    2.3646 C   0  0  0  0  0
    2.3454   -0.5822    2.2146 C   0  0  0  0  0
    3.0648    0.6753    1.7278 C   0  0  0  0  0
    4.5605    0.4186    1.5307 C   0  0  0  0  0
    5.2707    1.6687    1.0053 C   0  0  0  0  0
    6.7759    1.4796    0.7600 C   0  0  0  0  0
    7.0661    0.4292   -0.2794 C   0  0  0  0  0
    7.4559    0.6172   -1.5524 C   0  0  0  0  0
    7.6831   -0.4684   -2.5960 C   0  0  0  0  0
    8.2598   -1.7921   -2.0324 C   0  0  0  0  0
    7.1812   -2.8681   -1.9333 C   0  0  0  0  0
    6.6087   -3.2850   -3.2996 C   0  0  0  0  0
    5.7409   -2.0277   -3.0692 C   0  0  0  0  0
    6.3770   -0.6744   -3.4280 C   0  0  0  0  0
    6.6585   -0.5626   -4.9390 C   0  0  0  0  0
    5.4356   -0.7778   -5.7872 C   0  0  0  0  0
    4.6798    0.2150   -6.2810 C   0  0  0  0  0
    3.4509   -0.0136   -7.1140 C   0  0  0  0  0
    2.1851    0.3339   -6.3313 C   0  0  0  0  0
    0.9341    0.0724   -7.1599 C   0  0  0  0  0
   -0.2979    0.3603   -6.3530 C   0  0  0  0  0
   -0.8916   -0.4281   -5.6365 O   0  0  0  0  0
   -0.6999    1.6406   -6.4540 O   0  0  0  0  0
    5.8761   -2.2690   -1.6181 O   0  0  0  0  0
    7.3317    2.7331    0.3694 O   0  0  0  0  0
    0.3568   -1.2560    2.7176 H   0  0  0  0  0
    0.4011   -0.0652    1.4067 H   0  0  0  0  0
    0.6503    0.4528    3.0858 H   0  0  0  0  0
    2.5080   -1.4031    1.5064 H   0  0  0  0  0
    2.7602   -0.8984    3.1787 H   0  0  0  0  0
    2.9210    1.4870    2.4511 H   0  0  0  0  0
    2.6227    1.0050    0.7795 H   0  0  0  0  0
    4.6835   -0.4117    0.8264 H   0  0  0  0  0
    5.0132    0.1105    2.4806 H   0  0  0  0  0
    5.1322    2.4942    1.7160 H   0  0  0  0  0
    4.7891    2.0023    0.0759 H   0  0  0  0  0
    7.2720    1.1931    1.6939 H   0  0  0  0  0
    6.9025   -0.5885    0.0702 H   0  0  0  0  0
    7.6034    1.6321   -1.9166 H   0  0  0  0  0
    8.4663   -0.0468   -3.2426 H   0  0  0  0  0
    8.7387   -1.6410   -1.0584 H   0  0  0  0  0
    9.0530   -2.1513   -2.7007 H   0  0  0  0  0
    7.4266   -3.7048   -1.2726 H   0  0  0  0  0
    7.2988   -3.2824   -4.1445 H   0  0  0  0  0
    6.0490   -4.2258   -3.2877 H   0  0  0  0  0
    4.6996   -2.1381   -3.3897 H   0  0  0  0  0
    5.6520    0.1125   -3.1745 H   0  0  0  0  0
    7.4233   -1.2837   -5.2502 H   0  0  0  0  0
    7.0799    0.4293   -5.1492 H   0  0  0  0  0
    5.1640   -1.8112   -5.9955 H   0  0  0  0  0
    4.9417    1.2507   -6.0722 H   0  0  0  0  0
    3.4031   -1.0565   -7.4508 H   0  0  0  0  0
    3.5186    0.6059   -8.0162 H   0  0  0  0  0
    2.2106    1.3870   -6.0224 H   0  0  0  0  0
    2.1430   -0.2578   -5.4072 H   0  0  0  0  0
    0.8856   -0.9732   -7.4851 H   0  0  0  0  0
    0.9217    0.6843   -8.0690 H   0  0  0  0  0
   -1.4846    1.6902   -5.8685 H   0  0  0  0  0
    6.7985    3.0592   -0.3738 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
 13 24  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
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 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 58  1  0  0  0
 25 59  1  0  0  0
M  END

>  <Chemical Name>
SQ-26655

>  <PubChem CID>
73755172

>  <Formula>
C21H34O4

>  <Molecular Weight>
350.499000

>  <IUPAC Name>
(Z)-7-[(1S,3R,4R,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)O2)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1C[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O2)O

>  <InChI Std. ID>
InChI=1S/C21H34O4/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18-,19+,20-/m0/s1

>  <InChI Key>
HAJUMEFPOWPAQL-IGUVKOCZSA-N

