
 BDBM85715

 66 66  0  0  0  0  0  0  0  0999 V2000
   10.4572   -5.8373    3.1992 C   0  0  0  0  0
   10.2317   -4.5301    2.4566 C   0  0  0  0  0
    8.7460   -4.1781    2.3752 C   0  0  0  0  0
    8.5322   -2.8391    1.6653 C   0  0  0  0  0
    7.0415   -2.5420    1.4724 C   0  0  0  0  0
    6.7675   -1.1934    0.7890 C   0  0  0  0  0
    7.2003   -1.0170   -0.6442 C   0  0  0  0  0
    7.5905   -1.9787   -1.4969 C   0  0  0  0  0
    8.0655   -1.7256   -2.9063 C   0  0  0  0  0
    9.5991   -1.6972   -3.0139 C   0  0  0  0  0
    9.8151   -1.8120   -4.5107 C   0  0  0  0  0
    8.8201   -2.8934   -4.9312 C   0  0  0  0  0
    7.6374   -2.8120   -3.9325 C   0  0  0  0  0
    6.2739   -2.5481   -4.5896 C   0  0  0  0  0
    5.1372   -2.5363   -3.6074 C   0  0  0  0  0
    4.2599   -3.5411   -3.4664 C   0  0  0  0  0
    3.1332   -3.5237   -2.4767 C   0  0  0  0  0
    1.7983   -3.3092   -3.1858 C   0  0  0  0  0
    0.6363   -3.3412   -2.2002 C   0  0  0  0  0
   -0.6651   -3.0559   -2.9158 C   0  0  0  0  0
   -1.0505   -3.7156   -3.8710 O   0  0  0  0  0
   -1.4202   -2.0151   -2.3652 N   0  0  0  0  0
   -2.7543   -1.3349   -3.0708 S   0  0  0  0  0
   -3.2504   -0.3988   -2.0835 O   0  0  0  0  0
   -2.4076   -0.8903   -4.4005 O   0  0  0  0  0
   -3.9115   -2.6886   -3.1629 C   0  0  0  0  0
    8.4583   -2.6985   -6.2876 O   0  0  0  0  0
   10.1918   -2.8222   -2.3675 O   0  0  0  0  0
    5.3586   -0.9625    0.8396 O   0  0  0  0  0
   11.5187   -6.1039    3.1830 H   0  0  0  0  0
    9.8943   -6.6555    2.7386 H   0  0  0  0  0
   10.1451   -5.7509    4.2449 H   0  0  0  0  0
   10.6453   -4.6173    1.4449 H   0  0  0  0  0
   10.7810   -3.7283    2.9633 H   0  0  0  0  0
    8.3185   -4.1309    3.3840 H   0  0  0  0  0
    8.2148   -4.9714    1.8350 H   0  0  0  0  0
    9.0486   -2.8612    0.7005 H   0  0  0  0  0
    8.9928   -2.0367    2.2542 H   0  0  0  0  0
    6.5478   -2.5405    2.4537 H   0  0  0  0  0
    6.5574   -3.3528    0.9128 H   0  0  0  0  0
    7.2424   -0.4047    1.3851 H   0  0  0  0  0
    7.2157    0.0151   -0.9903 H   0  0  0  0  0
    7.6017   -3.0191   -1.1778 H   0  0  0  0  0
    7.6842   -0.7533   -3.2512 H   0  0  0  0  0
   10.0245   -0.7803   -2.5927 H   0  0  0  0  0
    9.5930   -0.8641   -5.0158 H   0  0  0  0  0
   10.8377   -2.1028   -4.7727 H   0  0  0  0  0
    9.2994   -3.8771   -4.8483 H   0  0  0  0  0
    7.5842   -3.7850   -3.4221 H   0  0  0  0  0
    6.0853   -3.3157   -5.3511 H   0  0  0  0  0
    6.2836   -1.5865   -5.1176 H   0  0  0  0  0
    5.0348   -1.6445   -2.9927 H   0  0  0  0  0
    4.3545   -4.4341   -4.0812 H   0  0  0  0  0
    3.2875   -2.7380   -1.7267 H   0  0  0  0  0
    3.1275   -4.4775   -1.9358 H   0  0  0  0  0
    1.6529   -4.0788   -3.9550 H   0  0  0  0  0
    1.8065   -2.3445   -3.7106 H   0  0  0  0  0
    0.7974   -2.6063   -1.4037 H   0  0  0  0  0
    0.5515   -4.3262   -1.7278 H   0  0  0  0  0
   -1.1209   -1.5232   -1.5286 H   0  0  0  0  0
   -3.9331   -3.2027   -2.2003 H   0  0  0  0  0
   -3.6165   -3.3643   -3.9665 H   0  0  0  0  0
   -4.8975   -2.2705   -3.3773 H   0  0  0  0  0
    8.0196   -3.5128   -6.5909 H   0  0  0  0  0
   11.1510   -2.6618   -2.3356 H   0  0  0  0  0
    5.1687   -0.1931    0.2786 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 29  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
M  END

>  <Chemical Name>
BDBM85715

>  <PubChem CID>
57340256

>  <Formula>
C21H37NO6S

>  <Molecular Weight>
431.588000

>  <IUPAC Name>
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)NS(=O)(=O)C)O)O)O

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

>  <InChI Std. ID>
InChI=1S/C21H37NO6S/c1-3-4-7-10-16(23)13-14-18-17(19(24)15-20(18)25)11-8-5-6-9-12-21(26)22-29(2,27)28/h5,8,13-14,16-20,23-25H,3-4,6-7,9-12,15H2,1-2H3,(H,22,26)/b8-5+,14-13+/t16-,17-,18-,19+,20-/m1/s1

>  <InChI Key>
GKGSVCNACVLAEM-XQFVTEQUSA-N

