Dihydroergotamine Methanesulfonate
FEATURES
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NAMES
  • Dihydroergotamine Methanesulfonate
SMILES
CN1C[C@H](C(=O)C[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChI
InChI=1S/C34H38N4O5.CH4O3S/c1-33(17-28(39)22-15-24-23-10-6-11-25-30(23)21(18-35-25)16-26(24)36(2)19-22)32(41)38-27(14-20-8-4-3-5-9-20)31(40)37-13-7-12-29(37)34(38,42)43-33;1-5(2,3)4/h3-6,8-11,18,22,24,26-27,29,35,42H,7,12-17,19H2,1-2H3;1H3,(H,2,3,4)/t22-,24?,26-,27+,29+,33+,34+;/m1./s1
MOLECULAR FORMULA
C35H42N4O8S
CROSS REFERENCES
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Dihydroergotamine Methanesulfonate
Compound Synopsis
OVERVIEW
PROPERTIES
Molecular weight678.27
AlogP2.47
HBond donors3
HBond acceptors12
Atoms90
Contains toxicophoreYes
Contains PAINSNo
Commercially availableUnknown
Property color indications are based on Lipinski's Ro5.
PROTEIN TARGETS
No information about proteins targeted by Dihydroergotamine Methanesulfonate.