
 BDBM85721

 61 61  0  0  0  0  0  0  0  0999 V2000
    8.8321   -2.8914    5.0516 C   0  0  0  0  0
    9.1184   -1.8136    4.0182 C   0  0  0  0  0
    7.8312   -1.1478    3.5327 C   0  0  0  0  0
    8.1191   -0.0907    2.4639 C   0  0  0  0  0
    6.8245    0.5592    1.9692 C   0  0  0  0  0
    7.0333    1.6019    0.8603 C   0  0  0  0  0
    7.6618    1.0126   -0.3787 C   0  0  0  0  0
    7.0143    0.4931   -1.4345 C   0  0  0  0  0
    7.6233   -0.1368   -2.6692 C   0  0  0  0  0
    9.1569   -0.3114   -2.7208 C   0  0  0  0  0
    9.3329   -1.1650   -3.9675 C   0  0  0  0  0
    8.1917   -2.1871   -3.8846 C   0  0  0  0  0
    7.1152   -1.5772   -2.9451 C   0  0  0  0  0
    5.6648   -1.6288   -3.4474 C   0  0  0  0  0
    5.1316   -3.0329   -3.5070 C   0  0  0  0  0
    4.2644   -3.5430   -2.6192 C   0  0  0  0  0
    3.7459   -4.9509   -2.6850 C   0  0  0  0  0
    4.4478   -5.8413   -1.6591 C   0  0  0  0  0
    3.9291   -7.2791   -1.7239 C   0  0  0  0  0
    4.6805   -8.1786   -0.7446 C   0  0  0  0  0
    4.1774   -9.5442   -0.8256 N   0  0  0  0  0
    7.7268   -2.5040   -5.1883 O   0  0  0  0  0
    9.6993   -1.0468   -1.6241 O   0  0  0  0  0
    5.7808    2.1953    0.5331 O   0  0  0  0  0
    9.7667   -3.3488    5.3912 H   0  0  0  0  0
    8.2018   -3.6810    4.6299 H   0  0  0  0  0
    8.3211   -2.4730    5.9245 H   0  0  0  0  0
    9.6493   -2.2625    3.1705 H   0  0  0  0  0
    9.7840   -1.0608    4.4562 H   0  0  0  0  0
    7.3129   -0.6843    4.3808 H   0  0  0  0  0
    7.1586   -1.9102    3.1205 H   0  0  0  0  0
    8.6474   -0.5669    1.6301 H   0  0  0  0  0
    8.7834    0.6800    2.8725 H   0  0  0  0  0
    6.3095    1.0400    2.8113 H   0  0  0  0  0
    6.1348   -0.2187    1.6140 H   0  0  0  0  0
    7.6750    2.4114    1.2257 H   0  0  0  0  0
    8.7506    1.0258   -0.3611 H   0  0  0  0  0
    5.9260    0.5303   -1.4326 H   0  0  0  0  0
    7.3302    0.4995   -3.5174 H   0  0  0  0  0
    9.6863    0.6430   -2.7975 H   0  0  0  0  0
    9.2428   -0.5521   -4.8724 H   0  0  0  0  0
   10.3043   -1.6709   -4.0003 H   0  0  0  0  0
    8.5603   -3.1185   -3.4379 H   0  0  0  0  0
    7.1634   -2.1295   -1.9937 H   0  0  0  0  0
    5.5811   -1.1715   -4.4402 H   0  0  0  0  0
    5.0207   -1.0321   -2.7917 H   0  0  0  0  0
    5.4954   -3.6559   -4.3239 H   0  0  0  0  0
    3.9064   -2.9318   -1.7939 H   0  0  0  0  0
    3.8825   -5.3639   -3.6922 H   0  0  0  0  0
    2.6657   -4.9351   -2.4971 H   0  0  0  0  0
    4.2952   -5.4408   -0.6487 H   0  0  0  0  0
    5.5291   -5.8348   -1.8460 H   0  0  0  0  0
    4.0463   -7.6651   -2.7444 H   0  0  0  0  0
    2.8559   -7.2896   -1.4957 H   0  0  0  0  0
    4.5633   -7.8073    0.2795 H   0  0  0  0  0
    5.7505   -8.1785   -0.9790 H   0  0  0  0  0
    3.1911   -9.5641   -0.5698 H   0  0  0  0  0
    4.6626  -10.1244   -0.1425 H   0  0  0  0  0
    7.4973   -1.6819   -5.6507 H   0  0  0  0  0
    9.0168   -1.1431   -0.9387 H   0  0  0  0  0
    5.1251    1.4830    0.4637 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 24  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 43  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  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  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 57  1  0  0  0
 21 58  1  0  0  0
 22 59  1  0  0  0
 23 60  1  0  0  0
 24 61  1  0  0  0
M  END

>  <Chemical Name>
BDBM85721

>  <PubChem CID>
57340262

>  <Formula>
C20H37NO3

>  <Molecular Weight>
339.520000

>  <IUPAC Name>
(1R,3S,4R,5R)-4-[(E)-7-aminohept-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H37NO3/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h5,8,12-13,16-20,22-24H,2-4,6-7,9-11,14-15,21H2,1H3/b8-5+,13-12+/t16-,17-,18-,19+,20-/m1/s1

>  <InChI Key>
HIAPIRUDDYEBCQ-PMIRUYPUSA-N

