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CAS 5989-77-5

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Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)

Description:
Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1), commonly known by its CAS number 5989-77-5, is a complex alkaloid derived from the ergot fungus, which is known for its psychoactive and medicinal properties. This compound features multiple functional groups, including hydroxyl and carbonyl groups, contributing to its biological activity. It exhibits a chiral structure, with specific stereochemistry that influences its pharmacological effects. Ergot alkaloids, including this compound, are known to interact with various neurotransmitter receptors, particularly serotonin and dopamine receptors, which can lead to vasoconstriction and other physiological effects. The compound's solubility, stability, and reactivity can vary based on environmental conditions, such as pH and temperature. Due to its complex structure and potential biological activity, it is of interest in both pharmacology and medicinal chemistry, although its use may be limited by safety and regulatory considerations.
Formula:C33H37N5O5C4H6O6
InChI:InChI=1S/C33H37N5O5.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t21-,23-,25-,26+,27+,32-,33+;1-,2-/m11/s1
InChI key:InChIKey=QCBGTQHGJQLHSY-ZQYJFMNESA-N
SMILES:O[C@@]12N([C@@H](CC3=CC=CC=C3)C(=O)N4[C@]1(CCC4)[H])C(=O)[C@@](NC(=O)[C@@H]5C[C@@]6(C=7C=8C(C[C@]6(N(C)C5)[H])=CNC8C=CC7)[H])(C)O2.[C@@H]([C@H](C(O)=O)O)(C(O)=O)O
Synonyms:
  • 5'-Benzyl-12'-Hydroxy-2'-Methyl-3',6',18-Trioxo-9,10-Dihydroergotaman 2,3-Dihydroxybutanedioate (1:1)
  • 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3′,6′,18-trione deriv.
  • 9,10-Dihydroergotamine tartrate
  • Bis(5'alpha-benzyl-9,10alpha-dihydro-12'-hydroxy-2'-methylergotaman-3',6',18-trione) (R-(R*,R*))-tartrate
  • Dihydroergotamine tartrate (2:1)
  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)
  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt)
  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (2:1) (salt)
  • Ergotamine, dihydro-, tartrate (2:1)(salt)
  • Indolo[4,3-fg]quinoline, ergotaman-3′,6′,18-trione deriv.
  • Dihydroergotamine tartrate
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