
 CHEMBL35715

 68 69  0  0  0  0  0  0  0  0999 V2000
   12.3785    8.0073   -6.5959 C   0  0  0  0  0
   11.8361    7.3416   -7.7286 O   0  0  0  0  0
   11.3944    6.0614   -7.5342 C   0  0  0  0  0
   11.1027    5.3571   -8.7033 C   0  0  0  0  0
   10.6473    4.0399   -8.6445 C   0  0  0  0  0
   10.4734    3.4183   -7.4091 C   0  0  0  0  0
   10.7541    4.1117   -6.2258 C   0  0  0  0  0
   11.2086    5.4402   -6.2977 C   0  0  0  0  0
   10.5411    3.4559   -4.8832 C   0  0  0  0  0
    9.1004    3.6226   -4.3969 C   0  0  0  0  0
    8.8839    3.0791   -2.9797 C   0  0  0  0  0
    9.5080    3.9745   -1.8991 C   0  0  0  0  0
    9.3123    3.4005   -0.4899 C   0  0  0  0  0
    9.9314    4.2925    0.5990 C   0  0  0  0  0
    9.3018    5.6869    0.7137 C   0  0  0  0  0
    9.7531    6.1679    2.0827 C   0  0  0  0  0
    9.7463    4.9179    2.9669 C   0  0  0  0  0
    9.7710    3.6923    2.0197 C   0  0  0  0  0
   10.8344    2.6244    2.3184 C   0  0  0  0  0
   10.5556    1.8404    3.6046 C   0  0  0  0  0
   11.7012    0.8711    3.9068 C   0  0  0  0  0
   11.4376    0.0641    5.1782 C   0  0  0  0  0
   12.6168   -0.8546    5.4999 C   0  0  0  0  0
   12.3626   -1.6685    6.7619 C   0  0  0  0  0
   13.5422   -2.5448    7.0642 C   0  0  0  0  0
   13.7405   -3.6658    6.6265 O   0  0  0  0  0
   14.4446   -1.9483    7.8666 O   0  0  0  0  0
   10.8228    4.9719    3.8870 O   0  0  0  0  0
    7.8842    5.6598    0.6310 O   0  0  0  0  0
    7.4773    2.9817   -2.7507 O   0  0  0  0  0
   12.7831    8.9668   -6.9331 H   0  0  0  0  0
   13.2030    7.4352   -6.1556 H   0  0  0  0  0
   11.6017    8.2169   -5.8529 H   0  0  0  0  0
   11.2363    5.8385   -9.6692 H   0  0  0  0  0
   10.4275    3.5011   -9.5613 H   0  0  0  0  0
   10.1134    2.3921   -7.3745 H   0  0  0  0  0
   11.4031    5.9707   -5.3717 H   0  0  0  0  0
   11.2529    3.8827   -4.1681 H   0  0  0  0  0
   10.7918    2.3900   -4.9545 H   0  0  0  0  0
    8.4198    3.1067   -5.0878 H   0  0  0  0  0
    8.7990    4.6781   -4.4331 H   0  0  0  0  0
    9.2895    2.0637   -2.9077 H   0  0  0  0  0
    9.0455    4.9672   -1.9505 H   0  0  0  0  0
   10.5802    4.1021   -2.0799 H   0  0  0  0  0
    9.7727    2.4061   -0.4525 H   0  0  0  0  0
    8.2443    3.2529   -0.2898 H   0  0  0  0  0
   11.0040    4.4164    0.3927 H   0  0  0  0  0
    9.6621    6.3590   -0.0717 H   0  0  0  0  0
   10.7641    6.5896    2.0220 H   0  0  0  0  0
    9.0941    6.9401    2.4940 H   0  0  0  0  0
    8.8224    4.8893    3.5565 H   0  0  0  0  0
    8.7818    3.2158    2.0742 H   0  0  0  0  0
   11.8276    3.0873    2.3668 H   0  0  0  0  0
   10.8760    1.9080    1.4890 H   0  0  0  0  0
    9.6182    1.2817    3.4937 H   0  0  0  0  0
   10.4244    2.5194    4.4533 H   0  0  0  0  0
   12.6344    1.4369    4.0197 H   0  0  0  0  0
   11.8390    0.1874    3.0604 H   0  0  0  0  0
   10.5269   -0.5333    5.0521 H   0  0  0  0  0
   11.2648    0.7462    6.0193 H   0  0  0  0  0
   13.5282   -0.2560    5.6244 H   0  0  0  0  0
   12.8019   -1.5315    4.6562 H   0  0  0  0  0
   11.4824   -2.3111    6.6485 H   0  0  0  0  0
   12.1676   -1.0191    7.6232 H   0  0  0  0  0
   15.1585   -2.6126    7.9570 H   0  0  0  0  0
   11.6540    5.0630    3.3920 H   0  0  0  0  0
    7.5309    5.0492    1.2995 H   0  0  0  0  0
    7.1104    3.8835   -2.7512 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 30  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 28  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 65  1  0  0  0
 28 66  1  0  0  0
 29 67  1  0  0  0
 30 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL35715

>  <PubChem CID>
44285252

>  <Formula>
C24H38O6

>  <Molecular Weight>
422.562000

>  <IUPAC Name>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-(3-methoxyphenyl)pentyl]cyclopentyl]heptanoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)CCC(CCC2C(CC(C2CCCCCCC(=O)O)O)O)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CC[C@@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2CCCCCCC(=O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C24H38O6/c1-30-19-8-6-7-17(15-19)11-12-18(25)13-14-21-20(22(26)16-23(21)27)9-4-2-3-5-10-24(28)29/h6-8,15,18,20-23,25-27H,2-5,9-14,16H2,1H3,(H,28,29)/t18-,20+,21+,22-,23+/m0/s1

>  <InChI Key>
DAQYIUROFOIFAX-PBZQEHOFSA-N

