
 Dihydroergokryptine

 85 91  0  0  0  0  0  0  0  0999 V2000
    5.6816   -2.7809   -3.5442 C   0  0  0  0  0
    4.8699   -1.5063   -3.7814 C   0  0  0  0  0
    3.5612   -1.8821   -4.4866 C   0  0  0  0  0
    4.5519   -0.7157   -2.4910 C   0  0  0  0  0
    5.7477   -0.1525   -1.6932 C   0  0  0  0  0
    6.5073   -1.2696   -0.9263 C   0  0  0  0  0
    5.9165   -2.1490   -0.3003 O   0  0  0  0  0
    7.8810   -1.2128   -0.9718 N   0  0  0  0  0
    8.7401   -2.2585   -0.4573 C   0  0  0  0  0
   10.1512   -1.7308   -0.6883 C   0  0  0  0  0
    9.9887   -0.8041   -1.8955 C   0  0  0  0  0
    8.6357   -0.1460   -1.6219 C   0  0  0  0  0
    7.9054    0.4778   -2.8356 C   0  0  0  0  0
    6.5559    0.7716   -2.4942 N   0  0  0  0  0
    6.3510    2.1264   -2.5433 C   0  0  0  0  0
    5.4277    2.7480   -2.0399 O   0  0  0  0  0
    7.5385    2.7304   -3.3078 C   0  0  0  0  0
    8.5264    1.7009   -3.1846 O   0  0  0  0  0
    7.1633    2.9798   -4.7924 C   0  0  0  0  0
    5.9949    3.9600   -4.9547 C   0  0  0  0  0
    8.3388    3.4549   -5.6525 C   0  0  0  0  0
    7.9905    3.8943   -2.5664 N   0  0  0  0  0
    9.2631    4.4113   -2.6418 C   0  0  0  0  0
   10.1607    3.9069   -3.3082 O   0  0  0  0  0
    9.4664    5.6674   -1.8023 C   0  0  0  0  0
    8.6682    6.8341   -2.3242 C   0  0  0  0  0
    9.7474    7.8114   -2.7527 C   0  0  0  0  0
   10.9347    6.8237   -3.9113 C   0  0  0  0  0
   12.7701    6.6226   -3.3582 C   0  0  0  0  0
   13.1808    7.3677   -1.6675 C   0  0  0  0  0
   14.2820    7.4360   -0.8515 C   0  0  0  0  0
   13.9379    8.1728    0.2974 N   0  0  0  0  0
   12.6204    8.6251    0.3317 C   0  0  0  0  0
   11.8439    9.3373    1.2559 C   0  0  0  0  0
   10.4641    9.6040    0.9553 C   0  0  0  0  0
    9.7888    9.1999   -0.2196 C   0  0  0  0  0
   10.5130    8.4932   -1.1642 C   0  0  0  0  0
   12.0410    8.2185   -0.8376 C   0  0  0  0  0
   11.4055    7.4288   -2.8619 N   0  0  0  0  0
   10.9565    6.1151   -1.7445 C   0  0  0  0  0
   11.8216    8.9448   -3.2773 C   0  0  0  0  0
    7.8838   -0.3376   -3.9779 O   0  0  0  0  0
    6.6967   -2.5607   -3.2087 H   0  0  0  0  0
    5.7794   -3.3579   -4.4703 H   0  0  0  0  0
    5.2039   -3.4242   -2.7983 H   0  0  0  0  0
    5.4270   -0.8592   -4.4680 H   0  0  0  0  0
    2.9518   -2.5464   -3.8640 H   0  0  0  0  0
    3.7641   -2.3975   -5.4320 H   0  0  0  0  0
    2.9697   -0.9899   -4.7158 H   0  0  0  0  0
    3.9440   -1.3478   -1.8304 H   0  0  0  0  0
    3.9114    0.1329   -2.7695 H   0  0  0  0  0
    5.3149    0.4581   -0.8873 H   0  0  0  0  0
    8.5221   -2.4543    0.5967 H   0  0  0  0  0
    8.5486   -3.1687   -1.0361 H   0  0  0  0  0
   10.4814   -1.1503    0.1814 H   0  0  0  0  0
   10.8751   -2.5321   -0.8599 H   0  0  0  0  0
   10.8008   -0.0769   -1.9812 H   0  0  0  0  0
    9.9673   -1.4108   -2.8078 H   0  0  0  0  0
    8.7719    0.6297   -0.8544 H   0  0  0  0  0
    6.8438    2.0213   -5.2247 H   0  0  0  0  0
    6.1970    4.9162   -4.4617 H   0  0  0  0  0
    5.0713    3.5468   -4.5372 H   0  0  0  0  0
    5.8015    4.1630   -6.0139 H   0  0  0  0  0
    8.6429    4.4737   -5.3914 H   0  0  0  0  0
    8.0565    3.4670   -6.7112 H   0  0  0  0  0
    9.2021    2.7905   -5.5531 H   0  0  0  0  0
    7.2761    4.3992   -2.0533 H   0  0  0  0  0
    9.1395    5.4151   -0.7845 H   0  0  0  0  0
    8.0246    7.2586   -1.5478 H   0  0  0  0  0
    8.0371    6.5710   -3.1796 H   0  0  0  0  0
    9.3103    8.6720   -3.2878 H   0  0  0  0  0
   10.9459    7.3353   -4.8799 H   0  0  0  0  0
   13.4401    7.1449   -4.0663 H   0  0  0  0  0
   13.0464    5.5574   -3.3078 H   0  0  0  0  0
   15.2839    7.0442   -0.9538 H   0  0  0  0  0
   14.5910    8.3457    1.0456 H   0  0  0  0  0
   12.2658    9.6792    2.1961 H   0  0  0  0  0
    9.8917   10.1573    1.7019 H   0  0  0  0  0
    8.7414    9.4321   -0.3671 H   0  0  0  0  0
   11.5758    5.2433   -1.9950 H   0  0  0  0  0
   11.1975    6.2599   -0.6844 H   0  0  0  0  0
   12.7462    9.3289   -2.8290 H   0  0  0  0  0
   11.0473    9.7131   -3.1536 H   0  0  0  0  0
   12.0511    8.9613   -4.3545 H   0  0  0  0  0
    8.8007   -0.3421   -4.2972 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 11 57  1  0  0  0
 11 58  1  0  0  0
 12 13  1  0  0  0
 12 59  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 19  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 20 63  1  0  0  0
 21 64  1  0  0  0
 21 65  1  0  0  0
 21 66  1  0  0  0
 22 23  1  0  0  0
 22 67  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 40  1  0  0  0
 25 68  1  0  0  0
 26 27  1  0  0  0
 26 69  1  0  0  0
 26 70  1  0  0  0
 27 28  1  0  0  0
 27 37  1  0  0  0
 27 71  1  0  0  0
 28 29  1  0  0  0
 28 39  1  0  0  0
 28 72  1  0  0  0
 29 30  1  0  0  0
 29 73  1  0  0  0
 29 74  1  0  0  0
 30 31  2  0  0  0
 30 38  1  0  0  0
 31 32  1  0  0  0
 31 75  1  0  0  0
 32 33  1  0  0  0
 32 76  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 77  1  0  0  0
 35 36  2  0  0  0
 35 78  1  0  0  0
 36 37  1  0  0  0
 36 79  1  0  0  0
 37 38  2  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 40 80  1  0  0  0
 40 81  1  0  0  0
 41 82  1  0  0  0
 41 83  1  0  0  0
 41 84  1  0  0  0
 42 85  1  0  0  0
M  END

>  <Chemical Name>
Dihydroergokryptine

>  <PubChem CID>
522609

>  <Formula>
C32H43N5O5

>  <Molecular Weight>
577.726000

>  <IUPAC Name>


>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O

>  <Isomeric SMILES>
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O

>  <InChI Std. ID>
InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)

>  <InChI Key>
PBUNVLRHZGSROC-UHFFFAOYSA-N

