
 BDBM85541

 68 75  0  0  0  0  0  0  0  0999 V2000
    2.0031    1.7405   -1.2600 C   0  0  0  0  0
    3.1013    1.1069   -0.3955 C   0  0  0  0  0
    2.6940   -0.3125    0.0551 C   0  0  0  0  0
    4.0081   -1.0309    0.4286 C   0  0  0  0  0
    5.1440   -0.2321   -0.3414 C   0  0  0  0  0
    4.4286    0.8636   -1.1653 C   0  0  0  0  0
    4.2046    0.5114   -2.5209 O   0  0  0  0  0
    6.1158   -1.2818   -1.0129 C   0  0  0  0  0
    5.2032   -2.0287   -2.0046 C   0  0  0  0  0
    4.0861   -2.5731   -1.4617 C   0  0  0  0  0
    4.0407   -2.5679    0.1004 C   0  0  0  0  0
    5.4207   -3.2489    0.4106 C   0  0  0  0  0
    6.5106   -2.2175    0.1470 C   0  0  0  0  0
    7.1652   -1.4313    1.3212 C   0  0  0  0  0
    8.3543   -0.5812    0.8026 C   0  0  0  0  0
    8.0923    0.1083   -0.4750 N   0  0  0  0  0
    7.4999   -0.7738   -1.5323 C   0  0  0  0  0
    8.4505   -1.9964   -1.9910 C   0  0  0  0  0
    8.4855   -3.1966   -1.0666 C   0  0  0  0  0
    7.4971   -3.2734   -0.1218 C   0  0  0  0  0
    7.2254   -4.3426    0.7381 C   0  0  0  0  0
    8.0745   -5.4129    0.7314 C   0  0  0  0  0
    9.1463   -5.3815   -0.1793 C   0  0  0  0  0
    9.3398   -4.2941   -1.0888 C   0  0  0  0  0
    7.8833   -6.4913    1.5301 O   0  0  0  0  0
    5.9821   -4.1550    1.3915 O   0  0  0  0  0
    9.2558    0.8478   -0.9834 C   0  0  0  0  0
    9.7778    1.8522    0.0027 C   0  0  0  0  0
   11.0733    1.5922    0.7342 C   0  0  0  0  0
   11.0144    2.6527   -0.3280 C   0  0  0  0  0
    2.8734   -3.1997    0.5952 O   0  0  0  0  0
    2.8178   -4.6127    0.4708 C   0  0  0  0  0
    3.3338    2.0094    0.8327 C   0  0  0  0  0
    1.7329    1.1085   -2.1123 H   0  0  0  0  0
    2.3259    2.7109   -1.6520 H   0  0  0  0  0
    1.0890    1.8995   -0.6769 H   0  0  0  0  0
    2.1761   -0.8349   -0.7576 H   0  0  0  0  0
    2.0025   -0.2943    0.9053 H   0  0  0  0  0
    4.1539   -0.9159    1.5111 H   0  0  0  0  0
    5.6779    0.3491    0.4170 H   0  0  0  0  0
    5.0414    1.7718   -1.1880 H   0  0  0  0  0
    3.5349   -0.1928   -2.5450 H   0  0  0  0  0
    5.3803   -1.9873   -3.0741 H   0  0  0  0  0
    3.3142   -3.0581   -2.0463 H   0  0  0  0  0
    5.3557   -4.0092   -0.4033 H   0  0  0  0  0
    6.4451   -0.7943    1.8421 H   0  0  0  0  0
    7.5456   -2.0884    2.1153 H   0  0  0  0  0
    8.5739    0.1539    1.5857 H   0  0  0  0  0
    9.2485   -1.2115    0.7201 H   0  0  0  0  0
    7.3177   -0.1522   -2.4192 H   0  0  0  0  0
    9.4711   -1.6457   -2.1664 H   0  0  0  0  0
    8.0727   -2.3498   -2.9593 H   0  0  0  0  0
    9.8307   -6.2271   -0.2149 H   0  0  0  0  0
   10.1592   -4.3411   -1.8013 H   0  0  0  0  0
    7.0949   -6.2926    2.0692 H   0  0  0  0  0
    8.9551    1.4042   -1.8791 H   0  0  0  0  0
   10.0651    0.1721   -1.2793 H   0  0  0  0  0
    8.9836    2.3875    0.5126 H   0  0  0  0  0
   11.6272    0.6873    0.5124 H   0  0  0  0  0
   11.1463    1.9094    1.7692 H   0  0  0  0  0
   11.0472    3.6885   -0.0098 H   0  0  0  0  0
   11.5192    2.4627   -1.2678 H   0  0  0  0  0
    1.8305   -4.9417    0.8071 H   0  0  0  0  0
    3.5641   -5.0933    1.1088 H   0  0  0  0  0
    2.9442   -4.9302   -0.5685 H   0  0  0  0  0
    4.0799    1.6008    1.5211 H   0  0  0  0  0
    2.4063    2.1409    1.4013 H   0  0  0  0  0
    3.6782    3.0029    0.5241 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
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 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>
BDBM85541

>  <PubChem CID>
57340166

>  <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-OXVLGACKSA-N

