
 Dihydroergotamine methanesulfonate salt

 89 95  0  0  0  0  0  0  0  0999 V2000
    5.0608    2.7525    3.4992 C   0  0  0  0  0
    4.1734    1.6150    2.9867 C   0  0  0  0  0
    5.0189    0.7589    2.0379 C   0  0  0  0  0
    5.5143    1.1168    0.9805 O   0  0  0  0  0
    5.2077   -0.4534    2.6698 N   0  0  0  0  0
    6.4263   -1.2601    2.4443 C   0  0  0  0  0
    6.9104   -2.1458    3.6343 C   0  0  0  0  0
    7.7567   -3.0296    3.5061 O   0  0  0  0  0
    6.4490   -1.7726    4.8766 N   0  0  0  0  0
    6.6240   -2.5596    6.0782 C   0  0  0  0  0
    6.0806   -1.6625    7.1822 C   0  0  0  0  0
    4.9738   -0.8762    6.4775 C   0  0  0  0  0
    5.5643   -0.6345    5.0866 C   0  0  0  0  0
    4.5480   -0.4548    3.9368 C   0  0  0  0  0
    3.8630    0.7841    4.0995 O   0  0  0  0  0
    3.6029   -1.4933    3.9102 O   0  0  0  0  0
    6.4202   -2.0416    1.1146 C   0  0  0  0  0
    5.5133   -3.2503    1.0663 C   0  0  0  0  0
    4.1683   -3.1274    0.7003 C   0  0  0  0  0
    3.3457   -4.2555    0.6494 C   0  0  0  0  0
    3.8569   -5.5145    0.9626 C   0  0  0  0  0
    5.1930   -5.6487    1.3278 C   0  0  0  0  0
    6.0164   -4.5240    1.3751 C   0  0  0  0  0
    2.9538    2.1509    2.4259 N   0  0  0  0  0
    1.9578    1.3450    1.9264 C   0  0  0  0  0
    2.0268    0.1190    1.9329 O   0  0  0  0  0
    0.7579    2.1219    1.3903 C   0  0  0  0  0
   -0.2026    2.5080    2.5280 C   0  0  0  0  0
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   -4.6932    5.4997    0.8186 C   0  0  0  0  0
   -4.9341    6.0221    2.0728 N   0  0  0  0  0
   -4.1571    5.3818    3.0144 C   0  0  0  0  0
   -4.0602    5.5085    4.3996 C   0  0  0  0  0
   -3.1581    4.6477    5.0453 C   0  0  0  0  0
   -2.3748    3.7224    4.3358 C   0  0  0  0  0
   -2.4545    3.6286    2.9388 C   0  0  0  0  0
   -3.3900    4.4665    2.3186 C   0  0  0  0  0
   -1.0363    2.0693   -0.3496 N   0  0  0  0  0
    0.0282    1.3039    0.3289 C   0  0  0  0  0
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   -0.6986   -2.5476   -3.0629 C   0  0  0  0  0
   -0.4928   -4.2912   -2.7893 S   0  0  0  0  0
   -1.5308   -4.7658   -1.9041 O   0  0  0  0  0
   -0.1748   -4.9397   -4.0397 O   0  0  0  0  0
    0.8899   -4.2251   -1.9606 O   0  0  0  0  0
    6.0025    2.3700    3.9099 H   0  0  0  0  0
    4.5640    3.3050    4.3043 H   0  0  0  0  0
    5.3087    3.4583    2.6984 H   0  0  0  0  0
    7.2284   -0.5121    2.3469 H   0  0  0  0  0
    6.0219   -3.4693    5.9723 H   0  0  0  0  0
    7.6714   -2.8401    6.2181 H   0  0  0  0  0
    5.7183   -2.2270    8.0455 H   0  0  0  0  0
    6.8632   -0.9744    7.5241 H   0  0  0  0  0
    4.0642   -1.4851    6.4318 H   0  0  0  0  0
    4.7340    0.0586    6.9932 H   0  0  0  0  0
    6.2194    0.2465    5.1334 H   0  0  0  0  0
    3.1337   -1.3618    3.0645 H   0  0  0  0  0
    7.4438   -2.3746    0.8930 H   0  0  0  0  0
    6.1543   -1.3753    0.2843 H   0  0  0  0  0
    3.7520   -2.1544    0.4485 H   0  0  0  0  0
    2.3004   -4.1509    0.3705 H   0  0  0  0  0
    3.2135   -6.3894    0.9283 H   0  0  0  0  0
    5.5972   -6.6253    1.5811 H   0  0  0  0  0
    7.0592   -4.6507    1.6627 H   0  0  0  0  0
    2.9317    3.1371    2.2041 H   0  0  0  0  0
    1.1396    3.0374    0.9169 H   0  0  0  0  0
    0.1636    3.4410    2.9772 H   0  0  0  0  0
   -0.1679    1.7609    3.3327 H   0  0  0  0  0
   -2.1751    1.6874    2.1518 H   0  0  0  0  0
   -1.0708    3.9743    0.4579 H   0  0  0  0  0
   -3.7973    2.7158   -0.0998 H   0  0  0  0  0
   -2.9958    4.0318   -0.9821 H   0  0  0  0  0
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   -1.3747    0.4227   -1.6284 H   0  0  0  0  0
    0.1742   -2.1684   -3.5974 H   0  0  0  0  0
   -0.8111   -2.0527   -2.0969 H   0  0  0  0  0
   -1.5982   -2.4037   -3.6649 H   0  0  0  0  0
    1.5661   -4.7431   -2.4503 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
Dihydroergotamine methanesulfonate salt

>  <PubChem CID>
6420006

>  <Formula>
C34H41N5O8S

>  <Molecular Weight>
679.789000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <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.CS(=O)(=O)O

>  <Isomeric SMILES>
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CC6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C33H37N5O5.CH4O3S/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;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23?,25-,26+,27+,32-,33+;/m1./s1

>  <InChI Key>
ADYPXRFPBQGGAH-WVVAGBSPSA-N

