
 Dihydroegotamine

 80 87  0  0  0  0  0  0  0  0999 V2000
    1.7302    0.0262   -1.0706 C   0  0  0  0  0
    2.8934   -0.2480   -0.1295 C   0  0  0  0  0
    3.6557   -1.5057   -0.5564 C   0  0  0  0  0
    3.1832   -2.6086   -0.7826 O   0  0  0  0  0
    4.9854   -1.1821   -0.5192 N   0  0  0  0  0
    6.0829   -2.0178   -1.0195 C   0  0  0  0  0
    7.3891   -1.2714   -1.4166 C   0  0  0  0  0
    8.4147   -1.8715   -1.7363 O   0  0  0  0  0
    7.3127    0.1026   -1.4782 N   0  0  0  0  0
    8.4546    0.9648   -1.7001 C   0  0  0  0  0
    7.8540    2.3645   -1.7746 C   0  0  0  0  0
    6.6059    2.2581   -0.8962 C   0  0  0  0  0
    6.0906    0.8600   -1.2356 C   0  0  0  0  0
    5.1608    0.1933   -0.2035 C   0  0  0  0  0
    3.8740    0.7866   -0.2447 O   0  0  0  0  0
    5.6326    0.2605    1.1175 O   0  0  0  0  0
    6.3798   -3.2426   -0.1278 C   0  0  0  0  0
    7.0641   -2.9635    1.1930 C   0  0  0  0  0
    6.3198   -2.7275    2.3551 C   0  0  0  0  0
    6.9625   -2.5136    3.5766 C   0  0  0  0  0
    8.3544   -2.5193    3.6496 C   0  0  0  0  0
    9.1058   -2.7490    2.5008 C   0  0  0  0  0
    8.4647   -2.9752    1.2821 C   0  0  0  0  0
    2.4998   -0.4029    1.2547 N   0  0  0  0  0
    1.9224    0.5901    2.0026 C   0  0  0  0  0
    1.7377    1.7281    1.5820 O   0  0  0  0  0
    1.5606    0.2039    3.4324 C   0  0  0  0  0
    2.8188   -0.0333    4.2757 C   0  0  0  0  0
    2.6254   -1.0970    5.3769 C   0  0  0  0  0
    1.1203   -1.0813    5.8908 C   0  0  0  0  0
    0.8765   -1.9254    7.2009 C   0  0  0  0  0
    1.9341   -1.6701    8.2173 C   0  0  0  0  0
    1.9838   -1.8160    9.5841 C   0  0  0  0  0
    3.2533   -1.4637    9.9939 N   0  0  0  0  0
    4.0229   -1.1020    8.9093 C   0  0  0  0  0
    5.3508   -0.6925    8.7901 C   0  0  0  0  0
    5.8043   -0.4057    7.4932 C   0  0  0  0  0
    4.9654   -0.5154    6.3733 C   0  0  0  0  0
    3.6278   -0.9163    6.5063 C   0  0  0  0  0
    3.2009   -1.2161    7.8045 C   0  0  0  0  0
    0.1321   -1.3303    4.8015 N   0  0  0  0  0
    0.6277   -1.0063    3.4558 C   0  0  0  0  0
   -0.4813   -2.6569    4.7935 C   0  0  0  0  0
    2.0752    0.0709   -2.1104 H   0  0  0  0  0
    1.2600    0.9925   -0.8606 H   0  0  0  0  0
    0.9627   -0.7518   -1.0008 H   0  0  0  0  0
    5.7028   -2.4201   -1.9699 H   0  0  0  0  0
    9.1286    0.8603   -0.8429 H   0  0  0  0  0
    8.9873    0.6765   -2.6109 H   0  0  0  0  0
    8.5483    3.1391   -1.4385 H   0  0  0  0  0
    7.5598    2.5911   -2.8066 H   0  0  0  0  0
    6.8992    2.3379    0.1565 H   0  0  0  0  0
    5.8713    3.0394   -1.1110 H   0  0  0  0  0
    5.5713    0.9035   -2.2041 H   0  0  0  0  0
    5.4426    1.1714    1.3965 H   0  0  0  0  0
    7.0061   -3.9496   -0.6889 H   0  0  0  0  0
    5.4502   -3.7905    0.0750 H   0  0  0  0  0
    5.2339   -2.7189    2.3193 H   0  0  0  0  0
    6.3777   -2.3527    4.4772 H   0  0  0  0  0
    8.8520   -2.3536    4.6010 H   0  0  0  0  0
   10.1915   -2.7622    2.5520 H   0  0  0  0  0
    9.0711   -3.1703    0.3990 H   0  0  0  0  0
    2.6274   -1.3236    1.6520 H   0  0  0  0  0
    1.0144    1.0597    3.8544 H   0  0  0  0  0
    3.1016    0.9320    4.7185 H   0  0  0  0  0
    3.6736   -0.3231    3.6508 H   0  0  0  0  0
    2.8190   -2.0889    4.9438 H   0  0  0  0  0
    0.9343   -0.0396    6.1993 H   0  0  0  0  0
    0.8988   -2.9979    6.9740 H   0  0  0  0  0
   -0.1085   -1.6842    7.6176 H   0  0  0  0  0
    1.2439   -2.1435   10.3020 H   0  0  0  0  0
    3.5796   -1.4787   10.9499 H   0  0  0  0  0
    6.0058   -0.6038    9.6493 H   0  0  0  0  0
    6.8360   -0.0883    7.3531 H   0  0  0  0  0
    5.3737   -0.2767    5.3943 H   0  0  0  0  0
    1.1483   -1.8793    3.0399 H   0  0  0  0  0
   -0.2297   -0.8158    2.7974 H   0  0  0  0  0
   -1.0730   -2.8289    5.6979 H   0  0  0  0  0
    0.2662   -3.4521    4.6955 H   0  0  0  0  0
   -1.1861   -2.7523    3.9587 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2 15  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  6 47  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 20 21  2  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  2  0  0  0
 22 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 42  1  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 28 66  1  0  0  0
 29 30  1  0  0  0
 29 39  1  0  0  0
 29 67  1  0  0  0
 30 31  1  0  0  0
 30 41  1  0  0  0
 30 68  1  0  0  0
 31 32  1  0  0  0
 31 69  1  0  0  0
 31 70  1  0  0  0
 32 33  2  0  0  0
 32 40  1  0  0  0
 33 34  1  0  0  0
 33 71  1  0  0  0
 34 35  1  0  0  0
 34 72  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 73  1  0  0  0
 37 38  2  0  0  0
 37 74  1  0  0  0
 38 39  1  0  0  0
 38 75  1  0  0  0
 39 40  2  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
 42 76  1  0  0  0
 42 77  1  0  0  0
 43 78  1  0  0  0
 43 79  1  0  0  0
 43 80  1  0  0  0
M  END

>  <Chemical Name>
Dihydroegotamine

>  <PubChem CID>
3066

>  <Formula>
C33H37N5O5

>  <Molecular Weight>
583.689000

>  <IUPAC Name>


>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C

>  <Isomeric SMILES>
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C

>  <InChI Std. ID>
InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)

>  <InChI Key>
LUZRJRNZXALNLM-UHFFFAOYSA-N

