
 BU-47

 62 69  0  0  0  0  0  0  0  0999 V2000
    4.7374    0.8163    0.1652 C   0  0  0  0  0
    4.3991    0.6046   -1.1978 O   0  0  0  0  0
    3.7656    1.6966   -1.8589 C   0  0  0  0  0
    2.3263    1.8750   -1.4137 C   0  0  0  0  0
    1.6173    2.7612   -2.1335 C   0  0  0  0  0
    2.3971    3.4938   -3.2496 C   0  0  0  0  0
    1.6351    4.7097   -3.8681 C   0  0  0  0  0
    1.2254    5.7650   -2.7484 C   0  0  0  0  0
    2.1609    5.8541   -1.5593 C   0  0  0  0  0
    3.2565    5.0069   -1.5164 C   0  0  0  0  0
    3.6849    4.1122   -2.6204 C   0  0  0  0  0
    4.5217    3.0832   -1.8203 C   0  0  0  0  0
    4.7738    3.6366   -0.4861 O   0  0  0  0  0
    3.9579    4.7325   -0.3658 C   0  0  0  0  0
    3.7094    5.4646    0.7740 C   0  0  0  0  0
    2.6967    6.4335    0.7412 C   0  0  0  0  0
    1.9035    6.6073   -0.4141 C   0  0  0  0  0
    4.4178    5.2171    1.9101 O   0  0  0  0  0
    4.5347    4.9090   -3.6305 C   0  0  0  0  0
    3.7059    5.8923   -4.4701 C   0  0  0  0  0
    2.4633    5.2873   -4.9715 N   0  0  0  0  0
    1.6770    6.2116   -5.8004 C   0  0  0  0  0
    2.4076    6.5899   -7.0563 C   0  0  0  0  0
    3.0364    7.9555   -7.1998 C   0  0  0  0  0
    1.8043    7.6133   -7.9875 C   0  0  0  0  0
    2.8858    2.3798   -4.2226 C   0  0  0  0  0
    3.6792    1.3074   -3.3890 C   0  0  0  0  0
    3.0007   -0.0327   -3.7109 C   0  0  0  0  0
    2.4218    0.1771   -5.1062 C   0  0  0  0  0
    1.8579    1.5970   -5.0600 C   0  0  0  0  0
    0.5584    1.5878   -4.4901 O   0  0  0  0  0
    4.9810   -0.1562    0.6036 H   0  0  0  0  0
    3.9075    1.2449    0.7346 H   0  0  0  0  0
    5.6290    1.4430    0.2458 H   0  0  0  0  0
    1.8924    1.2787   -0.6222 H   0  0  0  0  0
    0.5591    2.9321   -1.9723 H   0  0  0  0  0
    0.7061    4.3339   -4.3172 H   0  0  0  0  0
    0.2460    5.4521   -2.3614 H   0  0  0  0  0
    1.0810    6.7654   -3.1669 H   0  0  0  0  0
    5.5165    2.9385   -2.2615 H   0  0  0  0  0
    2.4675    7.0243    1.6232 H   0  0  0  0  0
    1.0629    7.2963   -0.3873 H   0  0  0  0  0
    4.1067    5.8152    2.6069 H   0  0  0  0  0
    5.0532    4.2185   -4.3074 H   0  0  0  0  0
    5.3290    5.4685   -3.1178 H   0  0  0  0  0
    4.3413    6.2024   -5.3077 H   0  0  0  0  0
    3.5009    6.8011   -3.8919 H   0  0  0  0  0
    1.3861    7.1116   -5.2474 H   0  0  0  0  0
    0.7511    5.7134   -6.1137 H   0  0  0  0  0
    2.8953    5.7408   -7.5227 H   0  0  0  0  0
    3.9784    8.0260   -7.7313 H   0  0  0  0  0
    2.9353    8.6645   -6.3855 H   0  0  0  0  0
    0.8712    8.0876   -7.7049 H   0  0  0  0  0
    1.9131    7.4537   -9.0545 H   0  0  0  0  0
    3.5990    2.7897   -4.9484 H   0  0  0  0  0
    4.7042    1.2482   -3.7848 H   0  0  0  0  0
    2.1958   -0.2687   -3.0066 H   0  0  0  0  0
    3.7130   -0.8636   -3.6882 H   0  0  0  0  0
    1.6649   -0.5786   -5.3365 H   0  0  0  0  0
    3.2236    0.1123   -5.8512 H   0  0  0  0  0
    1.7682    2.0216   -6.0653 H   0  0  0  0  0
    0.0130    0.9768   -5.0142 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3 27  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6 26  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7 21  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  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 31  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
BU-47

>  <PubChem CID>
57340164

>  <Formula>
C26H31NO4

>  <Molecular Weight>
421.537000

>  <IUPAC Name>


>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC12C=CC3(C4CC5=C6C3(C1OC6=C(C=C5)O)CCN4CC7CC7)C8C2CCC8O

>  <Isomeric SMILES>
COC12C=C[C@@]3([C@H]4CC5=C6[C@]3([C@H]1OC6=C(C=C5)O)CCN4CC7CC7)C8C2CC[C@@H]8O

>  <InChI Std. ID>
InChI=1S/C26H31NO4/c1-30-26-9-8-24(21-16(26)5-7-17(21)28)19-12-15-4-6-18(29)22-20(15)25(24,23(26)31-22)10-11-27(19)13-14-2-3-14/h4,6,8-9,14,16-17,19,21,23,28-29H,2-3,5,7,10-13H2,1H3/t16?,17-,19+,21?,23+,24+,25-,26?/m0/s1

>  <InChI Key>
DKJLFLVTHYALFV-ADFNVXPWSA-N

