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113-15-5

113-15-5 structural image
Product Name: ergotamine
Formula: C33H35N5O5
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Highly hygroscopic solid; [Merck Index]
Color/Form Needles from alcohol; prisms from benzene; plates from acetone
Melting Point 213.5 dec °C
Solubility Slight
LogP 2
Stability/Shelf Life Stable under recommended storage conditions. /Ergotamine tartrate/
Optical Rotation Specific optical rotation: -160 deg at 20 °C/D (chloroform)
Decomposition Decomposition at 212-214 °C.
Dissociation Constants 6.3
Other Experimental Properties Very hygroscopic. Darkens and decomposes on exposure to air, heat and light
Chemical Classes Biological Agents -> Mycotoxins

COMPUTED DESCRIPTORS

Molecular Weight 581.7 g/mol
XLogP3 2
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 4
Exact Mass 581.26381923 g/mol
Monoisotopic Mass 581.26381923 g/mol
Topological Polar Surface Area 118 Ų
Heavy Atom Count 43
Formal Charge 0
Complexity 1220
Isotope Atom Count 0
Defined Atom Stereocenter Count 6
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Ergotamine is a peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10. It has a role as a non-narcotic analgesic, a vasoconstrictor agent, a serotonergic agonist, an alpha-adrenergic agonist, a mycotoxin and an oxytocic. It is a conjugate base of an ergotamine(1+).