(5'A)-5'-Benzyl-12'-Hydroxy-1,2'-Dimethyl-3',6',18-Trioxoergotaman

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Properties Simple | Detailed

Formula C34H37N5O5
IUPAC Name (5'a)-5'-benzyl-12'-hydroxy-1,2'-dimethyl-3',6',18-trioxoergotaman
Molecular Mass 595.688 g·mol−1
Heat of Formation -531.0 ± 16.7 kJ·mol−1
Dipole Moment 6.24 ± 1.08 D
Volume 691.59 Å 3
Surface Area 558.22 Å 2
HOMO Energy -8.17 ± 0.55 eV
LUMO Energy -0.36 ± eV
Point Group Symmetry C1
Synonyms
  • 1-methylergotamin
  • 1-methylergotamine
  • metergotamina [spanish]
  • metergotamine
  • metergotaminum [latin]
CAS Number(s)
  • 22336-84-1
InChIKey SZUQJDJBJHBVBO-CTTKVJGISA-N
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