
 SCHEMBL3699791

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.5387    1.1800    5.4371 C   0  0  0  0  0
    1.7055    1.8955    4.7578 C   0  0  0  0  0
    2.6407    1.0145    3.9138 C   0  0  0  0  0
    1.9548    0.1704    2.9877 O   0  0  0  0  0
    1.3771   -0.9960    3.5714 C   0  0  0  0  0
    1.3675   -2.1227    2.5235 C   0  0  0  0  0
   -0.0896   -2.5660    2.4118 C   0  0  0  0  0
   -0.9028   -1.2998    2.7399 C   0  0  0  0  0
   -0.0984   -0.7738    3.9512 C   0  0  0  0  0
   -0.4669    0.6296    4.4256 C   0  0  0  0  0
   -0.9851   -0.3446    1.5669 C   0  0  0  0  0
   -2.1330    0.1044    1.0325 C   0  0  0  0  0
   -2.1977    1.0770   -0.1132 C   0  0  0  0  0
   -2.9615    0.5475   -1.3422 C   0  0  0  0  0
   -4.3152    0.2586   -0.9579 O   0  0  0  0  0
   -5.1376   -0.2152   -1.9427 C   0  0  0  0  0
   -5.0046    0.0486   -3.3064 C   0  0  0  0  0
   -5.9427   -0.4556   -4.2129 C   0  0  0  0  0
   -7.0132   -1.2255   -3.7611 C   0  0  0  0  0
   -7.1515   -1.4882   -2.4005 C   0  0  0  0  0
   -6.2198   -0.9769   -1.4951 C   0  0  0  0  0
   -2.8397    2.2567    0.3748 O   0  0  0  0  0
   -0.3659   -3.1321    1.1429 O   0  0  0  0  0
    3.6322    1.8721    3.1047 C   0  0  0  0  0
    2.9862    2.7087    1.9994 C   0  0  0  0  0
    4.0210    3.5579    1.3213 C   0  0  0  0  0
    4.5181    4.5787    1.7670 O   0  0  0  0  0
    4.4104    3.0648    0.1314 O   0  0  0  0  0
    0.9011    0.3942    6.1098 H   0  0  0  0  0
    0.0221    1.9157    6.0664 H   0  0  0  0  0
    2.3055    2.3974    5.5277 H   0  0  0  0  0
    1.2743    2.6922    4.1432 H   0  0  0  0  0
    3.2411    0.3905    4.5891 H   0  0  0  0  0
    1.9595   -1.3213    4.4423 H   0  0  0  0  0
    1.7676   -1.7946    1.5569 H   0  0  0  0  0
    1.9876   -2.9661    2.8488 H   0  0  0  0  0
   -0.2950   -3.3357    3.1671 H   0  0  0  0  0
   -1.9169   -1.5809    3.0502 H   0  0  0  0  0
   -0.3106   -1.4593    4.7869 H   0  0  0  0  0
   -0.5647    1.3305    3.5891 H   0  0  0  0  0
   -1.4564    0.5803    4.8972 H   0  0  0  0  0
   -0.0382   -0.0009    1.1498 H   0  0  0  0  0
   -3.0848   -0.2183    1.4472 H   0  0  0  0  0
   -1.1887    1.3669   -0.4281 H   0  0  0  0  0
   -2.4807   -0.3558   -1.7365 H   0  0  0  0  0
   -2.9569    1.3416   -2.0969 H   0  0  0  0  0
   -4.2009    0.6628   -3.6969 H   0  0  0  0  0
   -5.8421   -0.2379   -5.2734 H   0  0  0  0  0
   -7.7420   -1.6135   -4.4681 H   0  0  0  0  0
   -7.9862   -2.0849   -2.0426 H   0  0  0  0  0
   -6.3367   -1.1781   -0.4334 H   0  0  0  0  0
   -3.7915    2.0478    0.4079 H   0  0  0  0  0
   -1.3251   -3.0652    0.9946 H   0  0  0  0  0
    4.3631    1.2021    2.6317 H   0  0  0  0  0
    4.2001    2.5189    3.7850 H   0  0  0  0  0
    2.2228    3.3917    2.3837 H   0  0  0  0  0
    2.4911    2.0740    1.2559 H   0  0  0  0  0
    5.0855    3.7045   -0.1828 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 58  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3699791

>  <PubChem CID>
68749474

>  <Formula>
C22H30O6

>  <Molecular Weight>
390.476000

>  <IUPAC Name>
3-[(2R,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]propanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(OC2CC(C(C2C1)C=CC(COC3=CC=CC=C3)O)O)CCC(=O)O

>  <Isomeric SMILES>
C1C[C@@H](O[C@H]2C[C@H]([C@@H]([C@H]2C1)/C=C/[C@H](COC3=CC=CC=C3)O)O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H30O6/c23-15(14-27-16-5-2-1-3-6-16)9-11-18-19-8-4-7-17(10-12-22(25)26)28-21(19)13-20(18)24/h1-3,5-6,9,11,15,17-21,23-24H,4,7-8,10,12-14H2,(H,25,26)/b11-9+/t15-,17-,18-,19-,20-,21+/m1/s1

>  <InChI Key>
CYLHGVYASRLHMY-OVCPVMRKSA-N

