
 BDBM85540

 68 75  0  0  0  0  0  0  0  0999 V2000
    1.9228    1.6775   -1.3063 C   0  0  0  0  0
    3.0232    1.0963   -0.4086 C   0  0  0  0  0
    2.6431   -0.3183    0.0768 C   0  0  0  0  0
    3.9680   -0.9867    0.4986 C   0  0  0  0  0
    5.0973   -0.1969   -0.2944 C   0  0  0  0  0
    4.3679    0.8637   -1.1519 C   0  0  0  0  0
    4.1742    0.4761   -2.5021 O   0  0  0  0  0
    6.0859   -1.2525   -0.9356 C   0  0  0  0  0
    5.1874   -2.0472   -1.8981 C   0  0  0  0  0
    4.0896   -2.6002   -1.3276 C   0  0  0  0  0
    4.0393   -2.5311    0.2334 C   0  0  0  0  0
    5.4240   -3.1973    0.5426 C   0  0  0  0  0
    6.4967   -2.1548    0.2461 C   0  0  0  0  0
    7.1402   -1.3267    1.3970 C   0  0  0  0  0
    8.3222   -0.4815    0.8543 C   0  0  0  0  0
    8.0567    0.1714   -0.4414 N   0  0  0  0  0
    7.4625   -0.7417   -1.4733 C   0  0  0  0  0
    8.4183   -1.9678   -1.9108 C   0  0  0  0  0
    8.4797   -3.1381   -0.9506 C   0  0  0  0  0
    7.4982   -3.2016    0.0022 C   0  0  0  0  0
    7.2483   -4.2502    0.8938 C   0  0  0  0  0
    8.1124   -5.3070    0.9109 C   0  0  0  0  0
    9.1794   -5.2858   -0.0057 C   0  0  0  0  0
    9.3507   -4.2218   -0.9468 C   0  0  0  0  0
    7.9395   -6.3691    1.7366 O   0  0  0  0  0
    6.0065   -4.0591    1.5530 O   0  0  0  0  0
    9.2238    0.8887   -0.9759 C   0  0  0  0  0
    9.7834    1.8988   -0.0168 C   0  0  0  0  0
   11.0806    1.6194    0.7071 C   0  0  0  0  0
   11.0385    2.6555   -0.3791 C   0  0  0  0  0
    2.9120   -3.2741    0.6565 O   0  0  0  0  0
    2.7348   -3.3113    2.0644 C   0  0  0  0  0
    3.2134    2.0362    0.7983 C   0  0  0  0  0
    1.6871    1.0192   -2.1491 H   0  0  0  0  0
    2.2237    2.6487   -1.7141 H   0  0  0  0  0
    0.9936    1.8217   -0.7433 H   0  0  0  0  0
    2.1565   -0.8784   -0.7302 H   0  0  0  0  0
    1.9323   -0.2928    0.9105 H   0  0  0  0  0
    4.1072   -0.8141    1.5737 H   0  0  0  0  0
    5.6230    0.4129    0.4472 H   0  0  0  0  0
    4.9599    1.7854   -1.1858 H   0  0  0  0  0
    3.5324   -0.2542   -2.5211 H   0  0  0  0  0
    5.3678   -2.0582   -2.9663 H   0  0  0  0  0
    3.3373   -3.1519   -1.8800 H   0  0  0  0  0
    5.3532   -3.9923   -0.2364 H   0  0  0  0  0
    6.4128   -0.6819    1.8977 H   0  0  0  0  0
    7.5264   -1.9557    2.2115 H   0  0  0  0  0
    8.5355    0.2772    1.6166 H   0  0  0  0  0
    9.2212   -1.1071    0.7902 H   0  0  0  0  0
    7.2694   -0.1425   -2.3732 H   0  0  0  0  0
    9.4325   -1.6149   -2.1162 H   0  0  0  0  0
    8.0286   -2.3548   -2.8617 H   0  0  0  0  0
    9.8754   -6.1220   -0.0226 H   0  0  0  0  0
   10.1659   -4.2773   -1.6644 H   0  0  0  0  0
    7.1254   -6.1877    2.2424 H   0  0  0  0  0
    8.9170    1.4357   -1.8758 H   0  0  0  0  0
   10.0193    0.1982   -1.2740 H   0  0  0  0  0
    9.0105    2.4661    0.4903 H   0  0  0  0  0
   11.6063    0.6938    0.5004 H   0  0  0  0  0
   11.1744    1.9588    1.7322 H   0  0  0  0  0
   11.1057    3.6975   -0.0864 H   0  0  0  0  0
   11.5279    2.4291   -1.3195 H   0  0  0  0  0
    1.8952   -3.9773    2.2819 H   0  0  0  0  0
    2.4869   -2.3188    2.4502 H   0  0  0  0  0
    3.6207   -3.7011    2.5709 H   0  0  0  0  0
    3.9633    1.6681    1.5052 H   0  0  0  0  0
    2.2752    2.1530    1.3530 H   0  0  0  0  0
    3.5307    3.0318    0.4689 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  8 17  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 26  1  0  0  0
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 12 45  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
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 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  1  0  0  0
 16 27  1  0  0  0
 17 18  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 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 33 68  1  0  0  0
M  END

>  <Chemical Name>
BDBM85540

>  <PubChem CID>
57340165

>  <Formula>
C28H35NO4

>  <Molecular Weight>
449.591000

>  <IUPAC Name>


>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CC2C(C1O)C34C=CC2(C5C36CCN(C4CC7=C6C(=C(C=C7)O)O5)CC8CC8)OC)C

>  <Isomeric SMILES>
CC1(CC2C([C@@H]1O)[C@]34C=CC2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)O)O5)CC8CC8)OC)C

>  <InChI Std. ID>
InChI=1S/C28H35NO4/c1-25(2)13-17-21(23(25)31)26-8-9-28(17,32-3)24-27(26)10-11-29(14-15-4-5-15)19(26)12-16-6-7-18(30)22(33-24)20(16)27/h6-9,15,17,19,21,23-24,30-31H,4-5,10-14H2,1-3H3/t17?,19-,21?,23+,24-,26-,27+,28?/m1/s1

>  <InChI Key>
BANTYRLFVMBWRP-YIABBTPNSA-N

