Ergotamine

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Properties Simple | Detailed

Formula C33H35N5O5
IUPAC Name ergotamine
Molecular Mass 581.661 g·mol−1
Heat of Formation -516.7 ± 16.7 kJ·mol−1
Dipole Moment 5.79 ± 1.08 D
Volume 666.97 Å 3
Surface Area 535.92 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy -0.46 ± eV
Point Group Symmetry C1
Synonyms
  • 113-15-5 (free base)
  • 12'-hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione
  • 379-79-3 (hemitartrate)
  • ergonsvine
  • ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-, (2r,3r)-2,3-dihydroxybutanedioate (2:1) (salt)
  • ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-alpha)- (9ci)
  • ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-
  • ergotamin
  • ergotamine tartrate, avetol, cornutamin, ergam, ergotartrate
InChIKey XCGSFFUVFURLIX-VFGNJEKYSA-N
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