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Methysergide maleate

CAT: 0013-GTR19201722-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201722-01Size:1 mg
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Description
Methysergide maleate
CAS Number
129-49-7
Field of Research
Pharmacology & Drug Discovery
Smiles
C (=C\C (O) =O) \C (O) =O.CN1C2=C3C (C=4[C@@] (CC3=C1) (N (C) C[C@H] (C (N[C@@H] (CC) CO) =O) C4) [H]) =CC=C2
Molecular Formula
C25H31N3O6
Molecular Weight
469.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methysergide Maleate

Methysergide maleate is an ergoline alkaloid.

CAS Number129-49-7
PubChem CID5281073
IUPAC Name(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid
Molecular FormulaC25H31N3O6
Molecular Weight469.5
Topological Polar Surface Area132
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity697
SMILES
CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15+,19-;/m1./s1
InChIKey
LWYXFDXUMVEZKS-ZVFOLQIPSA-N
Chemical Structure
2D Structure
2D structure of Methysergide Maleate
CAS: 129-49-7
CID: 5281073
Formula: C25H31N3O6
MW: 469.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass469.22128572
Monoisotopic Mass469.22128572
Topological Polar Surface Area132 Ų
Heavy Atom Count34
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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