
 Dihydroergotamine mesylate

 89 95  0  0  0  0  0  0  0  0999 V2000
    3.7449    1.1681   -0.2524 C   0  0  0  0  0
    3.4711    2.1662    0.8731 C   0  0  0  0  0
    4.4902    3.3036    0.7678 C   0  0  0  0  0
    5.6826    3.2372    1.0249 O   0  0  0  0  0
    3.8314    4.4102    0.2690 N   0  0  0  0  0
    4.5474    5.3532   -0.6161 C   0  0  0  0  0
    3.7227    5.9728   -1.7825 C   0  0  0  0  0
    4.1237    6.9343   -2.4363 O   0  0  0  0  0
    2.5744    5.2954   -2.1296 N   0  0  0  0  0
    1.6021    5.8057   -3.0744 C   0  0  0  0  0
    0.5641    4.6955   -3.1722 C   0  0  0  0  0
    0.6098    4.0525   -1.7851 C   0  0  0  0  0
    2.1032    4.0907   -1.4479 C   0  0  0  0  0
    2.4573    4.0931    0.0565 C   0  0  0  0  0
    2.2213    2.8284    0.6674 O   0  0  0  0  0
    1.7104    5.0711    0.7393 O   0  0  0  0  0
    5.3476    6.4198    0.1602 C   0  0  0  0  0
    4.5033    7.4403    0.8901 C   0  0  0  0  0
    4.0875    7.2216    2.2094 C   0  0  0  0  0
    3.2831    8.1599    2.8606 C   0  0  0  0  0
    2.9007    9.3302    2.2063 C   0  0  0  0  0
    3.3274    9.5687    0.9032 C   0  0  0  0  0
    4.1256    8.6300    0.2502 C   0  0  0  0  0
    3.4962    1.5939    2.2025 N   0  0  0  0  0
    2.8693    0.4222    2.5593 C   0  0  0  0  0
    2.2787   -0.3063    1.7661 O   0  0  0  0  0
    3.0596    0.0594    4.0311 C   0  0  0  0  0
    4.4540   -0.5489    4.2531 C   0  0  0  0  0
    4.4308   -1.8096    5.1440 C   0  0  0  0  0
    3.4285   -1.5826    6.3613 C   0  0  0  0  0
    3.4976   -2.7170    7.4583 C   0  0  0  0  0
    4.9062   -3.0606    7.8015 C   0  0  0  0  0
    5.4922   -3.6519    8.8969 C   0  0  0  0  0
    6.8443   -3.7535    8.6412 N   0  0  0  0  0
    7.1339   -3.2462    7.3931 C   0  0  0  0  0
    8.3222   -3.1421    6.6711 C   0  0  0  0  0
    8.2281   -2.5781    5.3892 C   0  0  0  0  0
    7.0063   -2.1303    4.8618 C   0  0  0  0  0
    5.8217   -2.2146    5.6080 C   0  0  0  0  0
    5.9326   -2.8029    6.8733 C   0  0  0  0  0
    2.0543   -1.1973    5.9217 N   0  0  0  0  0
    1.9496   -0.8870    4.4873 C   0  0  0  0  0
    0.9788   -2.1048    6.3119 C   0  0  0  0  0
    0.6404   -1.5938   -2.5808 C   0  0  0  0  0
    1.5676   -3.0278   -2.0883 S   0  0  0  0  0
    0.7777   -3.8111   -1.1674 O   0  0  0  0  0
    2.2108   -3.5973   -3.2494 O   0  0  0  0  0
    2.6839   -2.2675   -1.2032 O   0  0  0  0  0
    4.0208    1.6737   -1.1839 H   0  0  0  0  0
    2.8568    0.5707   -0.4825 H   0  0  0  0  0
    4.5694    0.4942    0.0047 H   0  0  0  0  0
    5.2939    4.7371   -1.1403 H   0  0  0  0  0
    1.1718    6.7217   -2.6540 H   0  0  0  0  0
    2.0757    6.0420   -4.0312 H   0  0  0  0  0
   -0.4284    5.0703   -3.4368 H   0  0  0  0  0
    0.8687    3.9631   -3.9293 H   0  0  0  0  0
    0.0197    4.6582   -1.0877 H   0  0  0  0  0
    0.2069    3.0356   -1.7800 H   0  0  0  0  0
    2.5976    3.2517   -1.9515 H   0  0  0  0  0
    2.3493    5.5245    1.3097 H   0  0  0  0  0
    6.0155    6.9517   -0.5306 H   0  0  0  0  0
    6.0127    5.9343    0.8860 H   0  0  0  0  0
    4.3903    6.3221    2.7408 H   0  0  0  0  0
    2.9583    7.9837    3.8827 H   0  0  0  0  0
    2.2778   10.0616    2.7143 H   0  0  0  0  0
    3.0425   10.4849    0.3918 H   0  0  0  0  0
    4.4526    8.8386   -0.7675 H   0  0  0  0  0
    3.9344    2.1471    2.9283 H   0  0  0  0  0
    2.9783    0.9868    4.6157 H   0  0  0  0  0
    5.0936    0.2193    4.7094 H   0  0  0  0  0
    4.9255   -0.7945    3.2927 H   0  0  0  0  0
    4.0532   -2.6543    4.5500 H   0  0  0  0  0
    3.8053   -0.6829    6.8742 H   0  0  0  0  0
    3.0131   -3.6294    7.0910 H   0  0  0  0  0
    2.9750   -2.3896    8.3648 H   0  0  0  0  0
    5.0789   -4.0182    9.8271 H   0  0  0  0  0
    7.5252   -4.1582    9.2687 H   0  0  0  0  0
    9.2696   -3.4908    7.0662 H   0  0  0  0  0
    9.1292   -2.4935    4.7837 H   0  0  0  0  0
    6.9968   -1.7204    3.8553 H   0  0  0  0  0
    1.9613   -1.8099    3.8913 H   0  0  0  0  0
    0.9816   -0.4059    4.2941 H   0  0  0  0  0
    0.9123   -2.2017    7.4001 H   0  0  0  0  0
    1.0971   -3.0988    5.8671 H   0  0  0  0  0
    0.0069   -1.7089    5.9945 H   0  0  0  0  0
    1.2903   -0.9371   -3.1625 H   0  0  0  0  0
    0.2758   -1.0878   -1.6849 H   0  0  0  0  0
   -0.2012   -1.9268   -3.1921 H   0  0  0  0  0
    2.4621   -2.3727   -0.2504 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
Dihydroergotamine mesylate

>  <PubChem CID>
71171

>  <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]5C[C@H]6[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-UMYZUSPBSA-N

