
 Norbinaltorphimine

 92104  0  0  0  0  0  0  0  0999 V2000
    1.5769   -5.1595    2.5246 C   0  0  0  0  0
    3.0372   -5.4674    2.6876 C   0  0  0  0  0
    2.5915   -4.4809    1.6361 C   0  0  0  0  0
    2.8643   -3.0145    1.8182 C   0  0  0  0  0
    3.7882   -2.5090    0.7996 N   0  0  0  0  0
    5.1483   -3.0728    0.8698 C   0  0  0  0  0
    6.2296   -2.2767    1.6355 C   0  0  0  0  0
    6.1248   -0.7536    1.3785 C   0  0  0  0  0
    7.3231    0.0614    1.9185 C   0  0  0  0  0
    6.9266    1.5007    2.0860 C   0  0  0  0  0
    5.6461    1.9425    2.3481 C   0  0  0  0  0
    4.4267    1.1976    1.9368 C   0  0  0  0  0
    4.6940   -0.3188    1.7891 C   0  0  0  0  0
    3.7547   -1.0157    0.7220 C   0  0  0  0  0
    4.0717   -0.6016   -0.7704 C   0  0  0  0  0
    5.5354   -0.5010   -1.1029 C   0  0  0  0  0
    6.4290   -0.4925   -0.0582 C   0  0  0  0  0
    7.7708   -0.2070   -0.2234 C   0  0  0  0  0
    8.3138   -0.0609   -1.4744 C   0  0  0  0  0
    7.4608   -0.1399   -2.5708 C   0  0  0  0  0
    6.0699   -0.3304   -2.3853 C   0  0  0  0  0
    9.6419    0.1716   -1.6467 O   0  0  0  0  0
    8.4254   -0.0235    0.9692 O   0  0  0  0  0
    4.3966   -0.8369    3.1148 O   0  0  0  0  0
    5.8621    3.1569    3.0161 C   0  0  0  0  0
    6.9735    3.7328    2.2608 C   0  0  0  0  0
    7.6749    2.6256    1.8130 N   0  0  0  0  0
    7.5791    5.2680    2.1497 C   0  0  0  0  0
    6.5942    6.5586    2.9331 C   0  0  0  0  0
    7.4586    7.5089    3.6808 C   0  0  0  0  0
    7.6563    6.5555    4.7954 C   0  0  0  0  0
    6.7691    5.2933    4.4653 N   0  0  0  0  0
    5.4010    5.5511    3.0571 C   0  0  0  0  0
    5.4016    5.7471    4.3720 C   0  0  0  0  0
    4.8973    3.9715    4.2343 C   0  0  0  0  0
    4.4793    6.5333    5.0806 O   0  0  0  0  0
    4.2249    6.8433    2.6884 C   0  0  0  0  0
    4.8170    7.3531    1.4278 C   0  0  0  0  0
    6.1594    7.1017    1.5526 C   0  0  0  0  0
    6.8110    6.5893    0.4569 C   0  0  0  0  0
    6.2734    6.7899   -0.8118 C   0  0  0  0  0
    4.9935    7.3597   -0.9396 C   0  0  0  0  0
    4.2181    7.5818    0.2035 C   0  0  0  0  0
    6.9308    6.3206   -1.9110 O   0  0  0  0  0
    7.7500    5.6196    0.7407 O   0  0  0  0  0
    7.5736    4.1034    4.9494 C   0  0  0  0  0
    7.8529    4.1858    6.4467 C   0  0  0  0  0
    7.1520    3.2741    7.4241 C   0  0  0  0  0
    8.6030    3.0516    7.1062 C   0  0  0  0  0
    0.9443   -5.9197    2.0806 H   0  0  0  0  0
    1.0881   -4.5695    3.2917 H   0  0  0  0  0
    3.3990   -6.4318    2.3531 H   0  0  0  0  0
    3.5384   -5.0878    3.5712 H   0  0  0  0  0
    2.5929   -4.7836    0.5947 H   0  0  0  0  0
    3.2090   -2.8174    2.8361 H   0  0  0  0  0
    1.8945   -2.5133    1.7024 H   0  0  0  0  0
    5.1392   -4.0993    1.2540 H   0  0  0  0  0
    5.4921   -3.1897   -0.1662 H   0  0  0  0  0
    6.1341   -2.4835    2.7090 H   0  0  0  0  0
    7.2157   -2.6626    1.3458 H   0  0  0  0  0
    7.6672   -0.3276    2.8847 H   0  0  0  0  0
    3.6138    1.3894    2.6476 H   0  0  0  0  0
    4.1113    1.6205    0.9753 H   0  0  0  0  0
    2.7210   -0.6916    0.9034 H   0  0  0  0  0
    3.5872   -1.3009   -1.4636 H   0  0  0  0  0
    3.6261    0.3839   -0.9562 H   0  0  0  0  0
    7.8662   -0.0216   -3.5719 H   0  0  0  0  0
    5.4202   -0.3387   -3.2569 H   0  0  0  0  0
   10.0336    0.1584   -0.7531 H   0  0  0  0  0
    4.9146   -0.3187    3.7567 H   0  0  0  0  0
    8.5821    2.6408    1.3621 H   0  0  0  0  0
    8.5883    5.2627    2.5802 H   0  0  0  0  0
    6.9222    8.4122    3.9843 H   0  0  0  0  0
    8.3816    7.7759    3.1577 H   0  0  0  0  0
    7.3457    6.9827    5.7558 H   0  0  0  0  0
    8.7188    6.2868    4.8585 H   0  0  0  0  0
    4.8950    4.7758    2.4673 H   0  0  0  0  0
    3.8336    3.8957    3.9593 H   0  0  0  0  0
    5.0381    3.4699    5.1989 H   0  0  0  0  0
    4.7313    6.4050    6.0119 H   0  0  0  0  0
    3.2357    6.3859    2.5808 H   0  0  0  0  0
    4.1925    7.6985    3.3741 H   0  0  0  0  0
    4.5347    7.4928   -1.9151 H   0  0  0  0  0
    3.1556    7.7902    0.1249 H   0  0  0  0  0
    6.3508    6.4165   -2.6826 H   0  0  0  0  0
    8.5453    4.0711    4.4415 H   0  0  0  0  0
    7.1312    3.1177    4.8289 H   0  0  0  0  0
    8.1366    5.1689    6.7969 H   0  0  0  0  0
    6.4400    2.5478    7.0505 H   0  0  0  0  0
    6.9018    3.6769    8.3989 H   0  0  0  0  0
    9.3365    3.3048    7.8640 H   0  0  0  0  0
    8.8687    2.1863    6.5091 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  3  1  0  0  0
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  2 53  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  4 56  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
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  8 13  1  0  0  0
  8  9  1  0  0  0
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  9 23  1  0  0  0
  9 61  1  0  0  0
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 48 90  1  0  0  0
 49 91  1  0  0  0
 49 92  1  0  0  0
M  END

>  <Chemical Name>
Norbinaltorphimine

>  <PubChem CID>
5480230

>  <Formula>
C40H43N3O6

>  <Molecular Weight>
661.799000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C9C12CCN(C(C1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1

>  <InChI Std. ID>
InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1

>  <InChI Key>
APSUXPSYBJVPPS-YAUKWVCOSA-N

